(2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

C19H23ClN2OS — CID 92503122

IUPAC(2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCc1ccc([C@@H]2CCCCCN2C(=O)Nc2cc(Cl)ccc2C)s1
InChIInChI=1S/C19H23ClN2OS/c1-13-7-9-15(20)12-16(13)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
InChIKeyRGYAWBZWVISRTA-KRWDZBQOSA-N
MW362.93 g/mol
LogP6.17
Rot. Bonds2

About (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

(2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (PubChem CID 92503122) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
PubChem CID92503122
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name(2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCc1ccc([C@@H]2CCCCCN2C(=O)Nc2cc(Cl)ccc2C)s1
InChIInChI=1S/C19H23ClN2OS/c1-13-7-9-15(20)12-16(13)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
InChIKeyRGYAWBZWVISRTA-KRWDZBQOSA-N
XLogP6.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.93
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (CID 92503122) is (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is Cc1ccc([C@@H]2CCCCCN2C(=O)Nc2cc(Cl)ccc2C)s1.
What is the InChIKey of (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The InChIKey is RGYAWBZWVISRTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23ClN2OS/c1-13-7-9-15(20)12-16(13)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-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
(2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide has a molecular weight of 362.93 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 92503122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).