3-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one

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Basic information

CAS: 876953-20-7
Standard SMILES: CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIKey: JCCIEQKRVYXDHE-UHFFFAOYSA-N
Molecular formula: C18H26N2OS
Average molar mass: 318.5 g/mol
Monoisotopic mass: 318.17658463

Overview

a sigma1 receptor radioligand; structure in first source

Names & identifiers

Preferred name: 3-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one
IUPAC: 3-[2-(azepan-1-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one

Names & synonyms

3-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one3-[2-(azepan-1-yl)ethyl]-6-propylbenzo[d]thiazol-2(3h)-oneRefChem:910905CHEMBL272899876953-20-73-[2-(AZEPAN-1-YL)ETHYL]-6-PROPYL-1,3-BENZOTHIAZOL-2-ONESCHEMBL12126356DTXSID50429545BDBM503746003-[2-(Azepan-1-yl)ethyl]-6-propyl-1,3-benzothiazol-2(3H)-one

Database identifiers

CAS: 876953-20-7
PubChem CID: 9549064
DTXSID: DTXSID50429545
ChEMBL: CHEMBL272899

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 48.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 368

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Compound notes

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