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

C18H24N2O2S — CID 59630043

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 Name3-[2-(azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one
PubChem CID59630043
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-[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
XLogP3.53
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).