(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

C20H26N2OS — CID 92503091

IUPAC(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCc1ccc([C@H]2CCCCCN2C(=O)Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C20H26N2OS/c1-14-8-10-17(13-15(14)2)21-20(23)22-12-6-4-5-7-18(22)19-11-9-16(3)24-19/h8-11,13,18H,4-7,12H2,1-3H3,(H,21,23)/t18-/m1/s1
InChIKeyWSYXOPOCZKOTPJ-GOSISDBHSA-N
MW342.51 g/mol
LogP5.82
Rot. Bonds2

About (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (PubChem CID 92503091) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
PubChem CID92503091
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCc1ccc([C@H]2CCCCCN2C(=O)Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C20H26N2OS/c1-14-8-10-17(13-15(14)2)21-20(23)22-12-6-4-5-7-18(22)19-11-9-16(3)24-19/h8-11,13,18H,4-7,12H2,1-3H3,(H,21,23)/t18-/m1/s1
InChIKeyWSYXOPOCZKOTPJ-GOSISDBHSA-N
XLogP5.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503204
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 22586897
2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586847
(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
(2R)-2-(4-chlorophenyl)-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 51694814
2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 22586911
ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
CID 92503186
N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746912
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070942
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (CID 92503091) is (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is Cc1ccc([C@H]2CCCCCN2C(=O)Nc2ccc(C)c(C)c2)s1.
What is the InChIKey of (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The InChIKey is WSYXOPOCZKOTPJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-14-8-10-17(13-15(14)2)21-20(23)22-12-6-4-5-7-18(22)19-11-9-16(3)24-19/h8-11,13,18H,4-7,12H2,1-3H3,(H,21,23)/t18-/m1/s1.
What are the key properties of (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide has a molecular weight of 342.51 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 92503091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).