5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide

C25H28N2O2S — CID 20940482

IUPAC5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(-c2ccccc2)c(N2CCCCCC2)s1
InChIInChI=1S/C25H28N2O2S/c1-29-22-14-8-7-13-20(22)18-26-24(28)23-17-21(19-11-5-4-6-12-19)25(30-23)27-15-9-2-3-10-16-27/h4-8,11-14,17H,2-3,9-10,15-16,18H2,1H3,(H,26,28)
InChIKeyBFZMQCWYMXFKHI-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.73
Rot. Bonds6

About 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide

5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide (PubChem CID 20940482) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide
PubChem CID20940482
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(-c2ccccc2)c(N2CCCCCC2)s1
InChIInChI=1S/C25H28N2O2S/c1-29-22-14-8-7-13-20(22)18-26-24(28)23-17-21(19-11-5-4-6-12-19)25(30-23)27-15-9-2-3-10-16-27/h4-8,11-14,17H,2-3,9-10,15-16,18H2,1H3,(H,26,28)
InChIKeyBFZMQCWYMXFKHI-UHFFFAOYSA-N
XLogP5.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 17015294
4-amino-N-[(2-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
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N-[(2-methoxyphenyl)methyl]-2-oxo-2-piperidin-1-ylacetamide
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N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 755236
5-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 53124439
N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567641

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide?
The IUPAC name of 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide (CID 20940482) is 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide is COc1ccccc1CNC(=O)c1cc(-c2ccccc2)c(N2CCCCCC2)s1.
What is the InChIKey of 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide?
The InChIKey is BFZMQCWYMXFKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-29-22-14-8-7-13-20(22)18-26-24(28)23-17-21(19-11-5-4-6-12-19)25(30-23)27-15-9-2-3-10-16-27/h4-8,11-14,17H,2-3,9-10,15-16,18H2,1H3,(H,26,28).
What are the key properties of 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide?
5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-N-[(2-methoxyphenyl)methyl]-4-phenylthiophene-2-carboxamide is sourced from PubChem (CID 20940482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).