3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride

C16H23ClN2OS — CID 71818285

IUPAC3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=c1sc2ccccc2n1CCCN1CCCCCC1
InChIInChI=1S/C16H22N2OS.ClH/c19-16-18(14-8-3-4-9-15(14)20-16)13-7-12-17-10-5-1-2-6-11-17;/h3-4,8-9H,1-2,5-7,10-13H2;1H
InChIKeyQBUXQXDMBYRTGV-UHFFFAOYSA-N
MW326.89 g/mol
LogP3.75
Rot. Bonds4

About 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride

3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 71818285) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
PubChem CID71818285
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=c1sc2ccccc2n1CCCN1CCCCCC1
InChIInChI=1S/C16H22N2OS.ClH/c19-16-18(14-8-3-4-9-15(14)20-16)13-7-12-17-10-5-1-2-6-11-17;/h3-4,8-9H,1-2,5-7,10-13H2;1H
InChIKeyQBUXQXDMBYRTGV-UHFFFAOYSA-N
XLogP3.75
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 67713059
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
CID 71818438
3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride
CID 25196536
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 13374003
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
CID 3898051
2-(2-oxo-1,3-benzothiazol-3-yl)-N-piperidin-1-ylacetamide
CID 14221224

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride (CID 71818285) is 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride is Cl.O=c1sc2ccccc2n1CCCN1CCCCCC1.
What is the InChIKey of 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is QBUXQXDMBYRTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.ClH/c19-16-18(14-8-3-4-9-15(14)20-16)13-7-12-17-10-5-1-2-6-11-17;/h3-4,8-9H,1-2,5-7,10-13H2;1H.
What are the key properties of 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride?
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 71818285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).