2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide

C18H22N2OS — CID 22586847

IUPAC2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
SMILESCc1ccc(C2CCCCCN2C(=O)Nc2ccccc2)s1
InChIInChI=1S/C18H22N2OS/c1-14-11-12-17(22-14)16-10-6-3-7-13-20(16)18(21)19-15-8-4-2-5-9-15/h2,4-5,8-9,11-12,16H,3,6-7,10,13H2,1H3,(H,19,21)
InChIKeyDTAIGZBBJUQVKP-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.21
Rot. Bonds2

About 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide

2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide (PubChem CID 22586847) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
PubChem CID22586847
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
SMILESCc1ccc(C2CCCCCN2C(=O)Nc2ccccc2)s1
InChIInChI=1S/C18H22N2OS/c1-14-11-12-17(22-14)16-10-6-3-7-13-20(16)18(21)19-15-8-4-2-5-9-15/h2,4-5,8-9,11-12,16H,3,6-7,10,13H2,1H3,(H,19,21)
InChIKeyDTAIGZBBJUQVKP-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 22586897
(2R)-N-(2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503119
(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503091
(2R)-N-(2-chlorophenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503171
(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503204
2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 22586911
2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586846
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
(2R)-2-(5-methylthiophen-2-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 7356533
(2S)-2-(2-methylphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 51856075
ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
CID 92503186
(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 95336171

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide?
The IUPAC name of 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide (CID 22586847) is 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide is Cc1ccc(C2CCCCCN2C(=O)Nc2ccccc2)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide?
The InChIKey is DTAIGZBBJUQVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-14-11-12-17(22-14)16-10-6-3-7-13-20(16)18(21)19-15-8-4-2-5-9-15/h2,4-5,8-9,11-12,16H,3,6-7,10,13H2,1H3,(H,19,21).
What are the key properties of 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide?
2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide has a molecular weight of 314.45 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide is sourced from PubChem (CID 22586847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).