3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one

C21H30N2O2S — CID 71817846

IUPAC3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCN1CCCCCC1
InChIInChI=1S/C21H30N2O2S/c1-2-19(24)17-10-11-18-20(16-17)26-21(25)23(18)15-9-5-8-14-22-12-6-3-4-7-13-22/h10-11,16H,2-9,12-15H2,1H3
InChIKeyFRVBSEQRBPHSJF-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.70
Rot. Bonds8

About 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one

3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one (PubChem CID 71817846) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one
PubChem CID71817846
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCN1CCCCCC1
InChIInChI=1S/C21H30N2O2S/c1-2-19(24)17-10-11-18-20(16-17)26-21(25)23(18)15-9-5-8-14-22-12-6-3-4-7-13-22/h10-11,16H,2-9,12-15H2,1H3
InChIKeyFRVBSEQRBPHSJF-UHFFFAOYSA-N
XLogP4.70
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one (CID 71817846) is 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one is CCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCN1CCCCCC1.
What is the InChIKey of 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one?
The InChIKey is FRVBSEQRBPHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-2-19(24)17-10-11-18-20(16-17)26-21(25)23(18)15-9-5-8-14-22-12-6-3-4-7-13-22/h10-11,16H,2-9,12-15H2,1H3.
What are the key properties of 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one?
3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one has a molecular weight of 374.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 71817846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).