(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

C20H26N2O2S — CID 92503231

IUPAC(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCCCC[C@H]2c2ccc(C)s2)c1
InChIInChI=1S/C20H26N2O2S/c1-15-10-11-19(25-15)18-9-4-3-5-12-22(18)20(23)21-14-16-7-6-8-17(13-16)24-2/h6-8,10-11,13,18H,3-5,9,12,14H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyMIXCRRJACLLGSA-SFHVURJKSA-N
MW358.51 g/mol
LogP4.89
Rot. Bonds4

About (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide

(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (PubChem CID 92503231) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
PubChem CID92503231
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCCCC[C@H]2c2ccc(C)s2)c1
InChIInChI=1S/C20H26N2O2S/c1-15-10-11-19(25-15)18-9-4-3-5-12-22(18)20(23)21-14-16-7-6-8-17(13-16)24-2/h6-8,10-11,13,18H,3-5,9,12,14H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyMIXCRRJACLLGSA-SFHVURJKSA-N
XLogP4.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
N-[(3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052104
(2R)-N-[(3-methoxyphenyl)methyl]-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95056302
ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
CID 92503186
(2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057872
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
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)-2-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]azepane-1-carboxamide
CID 97004854
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide (CID 92503231) is (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide.
What is the SMILES notation for (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The canonical SMILES for (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is COc1cccc(CNC(=O)N2CCCCC[C@H]2c2ccc(C)s2)c1.
What is the InChIKey of (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
The InChIKey is MIXCRRJACLLGSA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-15-10-11-19(25-15)18-9-4-3-5-12-22(18)20(23)21-14-16-7-6-8-17(13-16)24-2/h6-8,10-11,13,18H,3-5,9,12,14H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide?
(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide has a molecular weight of 358.51 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 92503231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).