(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

C22H28N2O2S — CID 92586365

IUPAC(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCCC(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC)C1
InChIInChI=1S/C22H28N2O2S/c1-3-6-20(25)24-13-5-12-22(16-24,21(26)23-2)15-17-8-10-18(11-9-17)19-7-4-14-27-19/h4,7-11,14H,3,5-6,12-13,15-16H2,1-2H3,(H,23,26)/t22-/m0/s1
InChIKeyGSLPLUBCJKWSNA-QFIPXVFZSA-N
MW384.55 g/mol
LogP4.11
Rot. Bonds6

About (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92586365) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92586365
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCCC(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC)C1
InChIInChI=1S/C22H28N2O2S/c1-3-6-20(25)24-13-5-12-22(16-24,21(26)23-2)15-17-8-10-18(11-9-17)19-7-4-14-27-19/h4,7-11,14H,3,5-6,12-13,15-16H2,1-2H3,(H,23,26)/t22-/m0/s1
InChIKeyGSLPLUBCJKWSNA-QFIPXVFZSA-N
XLogP4.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-butanoyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586361
(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583392
1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 110083823
(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586379
N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232378
(3R)-N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609519
1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232249
1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231207
N-methyl-3-[(4-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110232458
(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609645
(3R)-N-methyl-1-(2-pyridin-2-ylacetyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609435
1-(cyclohexanecarbonyl)-N-methyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083763

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 92586365) is (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is CCCC(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC)C1.
What is the InChIKey of (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GSLPLUBCJKWSNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-3-6-20(25)24-13-5-12-22(16-24,21(26)23-2)15-17-8-10-18(11-9-17)19-7-4-14-27-19/h4,7-11,14H,3,5-6,12-13,15-16H2,1-2H3,(H,23,26)/t22-/m0/s1.
What are the key properties of (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92586365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).