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

C19H26N2O2S — CID 71817844

IUPAC3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCCN1CCCCCC1
InChIInChI=1S/C19H26N2O2S/c1-2-17(22)15-8-9-16-18(14-15)24-19(23)21(16)13-7-12-20-10-5-3-4-6-11-20/h8-9,14H,2-7,10-13H2,1H3
InChIKeyQRCHMSBQJZWJDN-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.92
Rot. Bonds6

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

3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one (PubChem CID 71817844) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one
PubChem CID71817844
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCCN1CCCCCC1
InChIInChI=1S/C19H26N2O2S/c1-2-17(22)15-8-9-16-18(14-15)24-19(23)21(16)13-7-12-20-10-5-3-4-6-11-20/h8-9,14H,2-7,10-13H2,1H3
InChIKeyQRCHMSBQJZWJDN-UHFFFAOYSA-N
XLogP3.92
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one (CID 71817844) is 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one is CCC(=O)c1ccc2c(c1)sc(=O)n2CCCN1CCCCCC1.
What is the InChIKey of 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one?
The InChIKey is QRCHMSBQJZWJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-2-17(22)15-8-9-16-18(14-15)24-19(23)21(16)13-7-12-20-10-5-3-4-6-11-20/h8-9,14H,2-7,10-13H2,1H3.
What are the key properties of 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one?
3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one has a molecular weight of 346.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 71817844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).