2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide

C19H21F3N2OS — CID 22586911

IUPAC2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESCc1ccc(C2CCCCCN2C(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H21F3N2OS/c1-13-10-11-17(26-13)16-9-3-2-6-12-24(16)18(25)23-15-8-5-4-7-14(15)19(20,21)22/h4-5,7-8,10-11,16H,2-3,6,9,12H2,1H3,(H,23,25)
InChIKeyOBXOOSDVCMQKJK-UHFFFAOYSA-N
MW382.45 g/mol
LogP6.22
Rot. Bonds2

About 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide

2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide (PubChem CID 22586911) has the molecular formula C19H21F3N2OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide
PubChem CID22586911
Molecular FormulaC19H21F3N2OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC Name2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESCc1ccc(C2CCCCCN2C(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H21F3N2OS/c1-13-10-11-17(26-13)16-9-3-2-6-12-24(16)18(25)23-15-8-5-4-7-14(15)19(20,21)22/h4-5,7-8,10-11,16H,2-3,6,9,12H2,1H3,(H,23,25)
InChIKeyOBXOOSDVCMQKJK-UHFFFAOYSA-N
XLogP6.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586847
(2R)-2-(3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 94080902
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 22586897
(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
ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
CID 92503186
(2S)-2-(3-ethyl-1,2-oxazol-5-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 95079971
(2R)-2-N-propan-2-yl-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 1443259
(2R)-2-(4-methylpiperazine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 95784316
(2S)-N-(2-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503165

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The IUPAC name of 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide (CID 22586911) is 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide is Cc1ccc(C2CCCCCN2C(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The InChIKey is OBXOOSDVCMQKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2OS/c1-13-10-11-17(26-13)16-9-3-2-6-12-24(16)18(25)23-15-8-5-4-7-14(15)19(20,21)22/h4-5,7-8,10-11,16H,2-3,6,9,12H2,1H3,(H,23,25).
What are the key properties of 2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide?
2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 6.22, 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-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 22586911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).