1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide

C21H28N2O2S — CID 46942849

IUPAC1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide
SMILESCC(C)CNC(=O)C1(C)CCCCCN1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H28N2O2S/c1-15(2)14-22-20(25)21(3)11-7-4-8-12-23(21)19(24)18-13-16-9-5-6-10-17(16)26-18/h5-6,9-10,13,15H,4,7-8,11-12,14H2,1-3H3,(H,22,25)
InChIKeyOFZQTNNQACNLCH-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.45
Rot. Bonds4

About 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide

1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide (PubChem CID 46942849) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide.

Molecular Properties

Compound Name1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide
PubChem CID46942849
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide
SMILESCC(C)CNC(=O)C1(C)CCCCCN1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H28N2O2S/c1-15(2)14-22-20(25)21(3)11-7-4-8-12-23(21)19(24)18-13-16-9-5-6-10-17(16)26-18/h5-6,9-10,13,15H,4,7-8,11-12,14H2,1-3H3,(H,22,25)
InChIKeyOFZQTNNQACNLCH-UHFFFAOYSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide?
The IUPAC name of 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide (CID 46942849) is 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide.
What is the SMILES notation for 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide?
The canonical SMILES for 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide is CC(C)CNC(=O)C1(C)CCCCCN1C(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide?
The InChIKey is OFZQTNNQACNLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15(2)14-22-20(25)21(3)11-7-4-8-12-23(21)19(24)18-13-16-9-5-6-10-17(16)26-18/h5-6,9-10,13,15H,4,7-8,11-12,14H2,1-3H3,(H,22,25).
What are the key properties of 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide?
1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide has a molecular weight of 372.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-carboxamide is sourced from PubChem (CID 46942849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).