(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

C19H23FN2OS — CID 92503204

IUPAC(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccc(C)c(F)c2)s1
InChIInChI=1S/C19H23FN2OS/c1-13-7-9-15(12-16(13)20)21-19(23)22-11-5-3-4-6-17(22)18-10-8-14(2)24-18/h7-10,12,17H,3-6,11H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyPVOMKCSRRYLXFJ-KRWDZBQOSA-N
MW346.47 g/mol
LogP5.65
Rot. Bonds2

About (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (PubChem CID 92503204) has the molecular formula C19H23FN2OS and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
PubChem CID92503204
Molecular FormulaC19H23FN2OS
Molecular Weight346.47 g/mol
Exact Mass346.15
IUPAC Name(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccc(C)c(F)c2)s1
InChIInChI=1S/C19H23FN2OS/c1-13-7-9-15(12-16(13)20)21-19(23)22-11-5-3-4-6-17(22)18-10-8-14(2)24-18/h7-10,12,17H,3-6,11H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyPVOMKCSRRYLXFJ-KRWDZBQOSA-N
XLogP5.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503091
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-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-1-carboxamide
CID 92894271
(2R)-N-(2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503119
(2R)-N-(3-fluoro-4-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51551012
(2R)-N-(2-chlorophenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503171
5-[(2R)-1-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070810
2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 22586911
N-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987034
N-(3-fluoro-4-methylphenyl)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 53096403

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (CID 92503204) is (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is Cc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccc(C)c(F)c2)s1.
What is the InChIKey of (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The InChIKey is PVOMKCSRRYLXFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23FN2OS/c1-13-7-9-15(12-16(13)20)21-19(23)22-11-5-3-4-6-17(22)18-10-8-14(2)24-18/h7-10,12,17H,3-6,11H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
(2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 92503204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).