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

C21H26N2O2S — CID 92586379

IUPAC(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCCC(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1
InChIInChI=1S/C21H26N2O2S/c1-2-6-19(24)23-11-5-10-21(15-23,20(22)25)14-16-7-3-8-17(13-16)18-9-4-12-26-18/h3-4,7-9,12-13H,2,5-6,10-11,14-15H2,1H3,(H2,22,25)/t21-/m0/s1
InChIKeyZFMSIQJSTLQILT-NRFANRHFSA-N
MW370.52 g/mol
LogP3.85
Rot. Bonds6

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

(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92586379) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92586379
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCCC(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1
InChIInChI=1S/C21H26N2O2S/c1-2-6-19(24)23-11-5-10-21(15-23,20(22)25)14-16-7-3-8-17(13-16)18-9-4-12-26-18/h3-4,7-9,12-13H,2,5-6,10-11,14-15H2,1H3,(H2,22,25)/t21-/m0/s1
InChIKeyZFMSIQJSTLQILT-NRFANRHFSA-N
XLogP3.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.85
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
1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232249
(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583406
(3R)-1-(cyclobutanecarbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92569662
(3R)-1-(2-pyridin-3-ylacetyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92569670
(3S)-1-(2-pyridin-3-ylacetyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92569671
N,N-dimethyl-1-propanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232254
(3R)-N,N-dimethyl-1-propanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585147
(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586365
1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232260
1-(2,4-dimethylpyrimidine-5-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232283
(3R)-1-[(2R)-oxolane-2-carbonyl]-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92569685

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 92586379) is (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is CCCC(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1.
What is the InChIKey of (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ZFMSIQJSTLQILT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-2-6-19(24)23-11-5-10-21(15-23,20(22)25)14-16-7-3-8-17(13-16)18-9-4-12-26-18/h3-4,7-9,12-13H,2,5-6,10-11,14-15H2,1H3,(H2,22,25)/t21-/m0/s1.
What are the key properties of (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92586379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).