3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one

Name: 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₄N₂O₂S — CID 59630043

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one

SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1

InChIInChI=1S/C18H24N2O2S/c1-2-16(21)14-7-8-15-17(13-14)23-18(22)20(15)12-11-19-9-5-3-4-6-10-19/h7-8,13H,2-6,9-12H2,1H3

InChIKeyHWLXQCIHHQWINI-UHFFFAOYSA-N

MW332.47 g/mol

LogP3.53

Rot. Bonds5

About 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one

3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one (PubChem CID 59630043) has the molecular formula C₁₈H₂₄N₂O₂S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name	3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one
PubChem CID	59630043
Molecular Formula	C₁₈H₂₄N₂O₂S
Molecular Weight	332.47 g/mol
Exact Mass	332.16
IUPAC Name	3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one
SMILES	CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChI	InChI=1S/C18H24N2O2S/c1-2-16(21)14-7-8-15-17(13-14)23-18(22)20(15)12-11-19-9-5-3-4-6-10-19/h7-8,13H,2-6,9-12H2,1H3
InChIKey	HWLXQCIHHQWINI-UHFFFAOYSA-N
XLogP	3.53
TPSA	42.31 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.47
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one?

The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one (CID 59630043) is 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one.

What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one?

The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one is CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1.

What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one?

The InChIKey is HWLXQCIHHQWINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-2-16(21)14-7-8-15-17(13-14)23-18(22)20(15)12-11-19-9-5-3-4-6-10-19/h7-8,13H,2-6,9-12H2,1H3.

What are the key properties of 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one?

3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one has a molecular weight of 332.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 59630043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 59630043 — identifiers, structure, computed properties (public domain)

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