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

C16H20N2O2S — CID 72715337

IUPAC3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2N1CCCCCC1
InChIInChI=1S/C16H20N2O2S/c1-2-14(19)12-7-8-13-15(11-12)21-16(20)18(13)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyRQOYNTPBOUINMY-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.17
Rot. Bonds3

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

3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one (PubChem CID 72715337) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one
PubChem CID72715337
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2N1CCCCCC1
InChIInChI=1S/C16H20N2O2S/c1-2-14(19)12-7-8-13-15(11-12)21-16(20)18(13)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyRQOYNTPBOUINMY-UHFFFAOYSA-N
XLogP3.17
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one (CID 72715337) is 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one is CCC(=O)c1ccc2c(c1)sc(=O)n2N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one?
The InChIKey is RQOYNTPBOUINMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-14(19)12-7-8-13-15(11-12)21-16(20)18(13)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one?
3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one has a molecular weight of 304.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-6-propanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 72715337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).