5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C27H31N3O4S — CID 42378176

IUPAC5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2cccs2)c1=O
InChIInChI=1S/C27H31N3O4S/c1-3-20-9-4-5-12-30(20)27(33)24-18-29(16-19-8-6-10-21(14-19)34-2)17-23(25(24)31)26(32)28-15-22-11-7-13-35-22/h6-8,10-11,13-14,17-18,20H,3-5,9,12,15-16H2,1-2H3,(H,28,32)/t20-/m0/s1
InChIKeyIJKXRBAUGVVLHU-FQEVSTJZSA-N
MW493.63 g/mol
LogP4.30
Rot. Bonds8

About 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 42378176) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID42378176
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2cccs2)c1=O
InChIInChI=1S/C27H31N3O4S/c1-3-20-9-4-5-12-30(20)27(33)24-18-29(16-19-8-6-10-21(14-19)34-2)17-23(25(24)31)26(32)28-15-22-11-7-13-35-22/h6-8,10-11,13-14,17-18,20H,3-5,9,12,15-16H2,1-2H3,(H,28,32)/t20-/m0/s1
InChIKeyIJKXRBAUGVVLHU-FQEVSTJZSA-N
XLogP4.30
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-5-[(2R)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-4-oxopyridine-3-carboxamide
CID 42463209
5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide
CID 26339560
5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
CID 26358351
ethyl (2R)-1-[1-benzyl-5-(ethylcarbamoyl)-4-oxopyridine-3-carbonyl]piperidine-2-carboxylate
CID 26361192
2-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 16671279
3-N-[(2S)-butan-2-yl]-1-cyclopentyl-4-oxo-5-N-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 25291228
1-benzyl-5-N-cyclopropyl-3-N-[(3-methoxyphenyl)methyl]-3-N-methyl-4-oxopyridine-3,5-dicarboxamide
CID 26279029
methyl 2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 62028081
(2R)-1-N-(3-methoxyphenyl)-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1433469
(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503231
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
(2-ethylpiperidin-1-yl)-[5-[2-(3-methoxyphenyl)ethylamino]pyrazin-2-yl]methanone
CID 109284789

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 42378176) is 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2cccs2)c1=O.
What is the InChIKey of 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is IJKXRBAUGVVLHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-3-20-9-4-5-12-30(20)27(33)24-18-29(16-19-8-6-10-21(14-19)34-2)17-23(25(24)31)26(32)28-15-22-11-7-13-35-22/h6-8,10-11,13-14,17-18,20H,3-5,9,12,15-16H2,1-2H3,(H,28,32)/t20-/m0/s1.
What are the key properties of 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 42378176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).