2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide

C18H22N2OS — CID 22586846

IUPAC2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
SMILESCc1ccsc1C1CCCCCN1C(=O)Nc1ccccc1
InChIInChI=1S/C18H22N2OS/c1-14-11-13-22-17(14)16-10-6-3-7-12-20(16)18(21)19-15-8-4-2-5-9-15/h2,4-5,8-9,11,13,16H,3,6-7,10,12H2,1H3,(H,19,21)
InChIKeyNVQMRXJSKQMIIY-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.21
Rot. Bonds2

About 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide

2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide (PubChem CID 22586846) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide.

Molecular Properties

Compound Name2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
PubChem CID22586846
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
SMILESCc1ccsc1C1CCCCCN1C(=O)Nc1ccccc1
InChIInChI=1S/C18H22N2OS/c1-14-11-13-22-17(14)16-10-6-3-7-12-20(16)18(21)19-15-8-4-2-5-9-15/h2,4-5,8-9,11,13,16H,3,6-7,10,12H2,1H3,(H,19,21)
InChIKeyNVQMRXJSKQMIIY-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

2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586847
(2S)-2-(2-methylphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 51856075
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 55982371
(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503073
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
(2S)-2-(2-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855883
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 22586897
2-(2-methylphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138993661
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide?
The IUPAC name of 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide (CID 22586846) is 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide.
What is the SMILES notation for 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide?
The canonical SMILES for 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide is Cc1ccsc1C1CCCCCN1C(=O)Nc1ccccc1.
What is the InChIKey of 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide?
The InChIKey is NVQMRXJSKQMIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-14-11-13-22-17(14)16-10-6-3-7-12-20(16)18(21)19-15-8-4-2-5-9-15/h2,4-5,8-9,11,13,16H,3,6-7,10,12H2,1H3,(H,19,21).
What are the key properties of 2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide?
2-(3-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-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide is sourced from PubChem (CID 22586846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).