N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

C19H24N2OS — CID 22586897

IUPACN-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCCCC2c2ccc(C)s2)c1
InChIInChI=1S/C19H24N2OS/c1-14-7-6-8-16(13-14)20-19(22)21-12-5-3-4-9-17(21)18-11-10-15(2)23-18/h6-8,10-11,13,17H,3-5,9,12H2,1-2H3,(H,20,22)
InChIKeyIHSCAJZDKRZEOS-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.51
Rot. Bonds2

About N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (PubChem CID 22586897) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
PubChem CID22586897
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameN-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCCCC2c2ccc(C)s2)c1
InChIInChI=1S/C19H24N2OS/c1-14-7-6-8-16(13-14)20-19(22)21-12-5-3-4-9-17(21)18-11-10-15(2)23-18/h6-8,10-11,13,17H,3-5,9,12H2,1-2H3,(H,20,22)
InChIKeyIHSCAJZDKRZEOS-UHFFFAOYSA-N
XLogP5.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586847
(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503091
(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503204
(2R)-N-(2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503119
(2R)-N-(2-chlorophenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503171
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013061
2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 22586911
(2R)-N-(3-methylphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7362376
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
2-N-tert-butyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3697683
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (CID 22586897) is N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is Cc1cccc(NC(=O)N2CCCCCC2c2ccc(C)s2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The InChIKey is IHSCAJZDKRZEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-14-7-6-8-16(13-14)20-19(22)21-12-5-3-4-9-17(21)18-11-10-15(2)23-18/h6-8,10-11,13,17H,3-5,9,12H2,1-2H3,(H,20,22).
What are the key properties of N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 22586897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).