Metabolite 3-(piperazine-1-yl)-1,2-benzisothiazole

Name

3-(piperazine-1-yl)-1,2-benzisothiazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

59D8RAT1F9

CAS number

Not Available

Weight

Average: 219.306
Monoisotopic: 219.083018121

Chemical Formula

C₁₁H₁₃N₃S

InChI Key

KRDOFMHJLWKXIU-UHFFFAOYSA-N

InChI

InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

IUPAC Name

3-(piperazin-1-yl)-1,2-benzothiazole

SMILES

C1CN(CCN1)C1=NSC2=CC=CC=C12

Reactions

Ziprasidone

3-(piperazine-1-yl)-1,2-benzisothiazole
- 3-(piperazine-1-yl)-1,2-benzisothiazole
  
  3-(piperazine-1-yl)-1,2-benzisothiazole sulfoxide
  - 3-(piperazine-1-yl)-1,2-benzisothiazole sulfoxide
    
    3-(piperazine-1-yl)-1,2-benzisothiazole sulfone
    - 3-(piperazine-1-yl)-1,2-benzisothiazole sulfone
      
      3-(piperazine-1-yl)-1,2-benzisothiazole sulfone lactam

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002f-5930000000-b4e0eddf273fc2ae4e4e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-7ded183ff6e1113ce6fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-441ad4cf290ec20836ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0490000000-df7da9aa055fa57d6afc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0190000000-62d5a266871232cb0742
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0900000000-d3ce4743dac28ceae14e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-66f25276d24530f8dcd4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-7ded183ff6e1113ce6fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-441ad4cf290ec20836ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0490000000-df7da9aa055fa57d6afc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0190000000-62d5a266871232cb0742
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0900000000-d3ce4743dac28ceae14e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-66f25276d24530f8dcd4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	148.3302595	predicted	DarkChem Lite v0.1.0
[M-H]-	148.6761595	predicted	DarkChem Lite v0.1.0
[M-H]-	148.1631595	predicted	DarkChem Lite v0.1.0
[M-H]-	148.3302595	predicted	DarkChem Lite v0.1.0
[M-H]-	148.6761595	predicted	DarkChem Lite v0.1.0
[M-H]-	148.1631595	predicted	DarkChem Lite v0.1.0
[M-H]-	139.55273	predicted	DeepCCS 1.0 (2019)
[M-H]-	139.55273	predicted	DeepCCS 1.0 (2019)
[M+H]+	149.0162595	predicted	DarkChem Lite v0.1.0
[M+H]+	149.1984595	predicted	DarkChem Lite v0.1.0
[M+H]+	149.2976595	predicted	DarkChem Lite v0.1.0
[M+H]+	149.0162595	predicted	DarkChem Lite v0.1.0
[M+H]+	149.1984595	predicted	DarkChem Lite v0.1.0
[M+H]+	149.2976595	predicted	DarkChem Lite v0.1.0
[M+H]+	142.06798	predicted	DeepCCS 1.0 (2019)
[M+H]+	142.06798	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.0106595	predicted	DarkChem Lite v0.1.0
[M+Na]+	148.9398595	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.0021595	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.0106595	predicted	DarkChem Lite v0.1.0
[M+Na]+	148.9398595	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.0021595	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.82448	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.82448	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 191681

Predicted Properties

Property	Value	Source
Water Solubility	0.253 mg/mL	ALOGPS
logP	2.06	ALOGPS
logP	2.21	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	8.71	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	28.16 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	63.73 m³·mol^-1	Chemaxon
Polarizability	23.91 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3-(piperazine-1-yl)-1,2-benzisothiazole

Structure for 3-(piperazine-1-yl)-1,2-benzisothiazole

Collision Cross Sections (CCS)