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

C11H13N3S — CID 2772144

IUPAC3-piperazin-1-yl-1,2-benzothiazole
SMILESc1ccc2c(N3CCNCC3)nsc2c1
InChIInChI=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
InChIKeyKRDOFMHJLWKXIU-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.71
Rot. Bonds1

About 3-piperazin-1-yl-1,2-benzothiazole

3-piperazin-1-yl-1,2-benzothiazole (PubChem CID 2772144) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-piperazin-1-yl-1,2-benzothiazole.

Molecular Properties

Compound Name3-piperazin-1-yl-1,2-benzothiazole
PubChem CID2772144
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-piperazin-1-yl-1,2-benzothiazole
SMILESc1ccc2c(N3CCNCC3)nsc2c1
InChIInChI=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
InChIKeyKRDOFMHJLWKXIU-UHFFFAOYSA-N
XLogP1.71
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride
CID 11521711
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944565
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 72699528
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 72699692
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 72700473
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 72700475
1-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea
CID 86342098
trans-4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexylamine
CID 90213677
Etisazole
CID 72079
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
CID 134133464
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 134135492
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
CID 134151891

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-1,2-benzothiazole?
The IUPAC name of 3-piperazin-1-yl-1,2-benzothiazole (CID 2772144) is 3-piperazin-1-yl-1,2-benzothiazole.
What is the SMILES notation for 3-piperazin-1-yl-1,2-benzothiazole?
The canonical SMILES for 3-piperazin-1-yl-1,2-benzothiazole is c1ccc2c(N3CCNCC3)nsc2c1.
What is the InChIKey of 3-piperazin-1-yl-1,2-benzothiazole?
The InChIKey is KRDOFMHJLWKXIU-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 3-piperazin-1-yl-1,2-benzothiazole?
3-piperazin-1-yl-1,2-benzothiazole has a molecular weight of 219.31 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-1,2-benzothiazole is sourced from PubChem (CID 2772144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).