(3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide

C23H30N2O2S — CID 51966873

IUPAC(3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1)c1cccs1
InChIInChI=1S/C23H30N2O2S/c1-17(2)14-20(21-11-7-13-28-21)24-23(27)19-10-6-12-25(16-19)22(26)15-18-8-4-3-5-9-18/h3-5,7-9,11,13,17,19-20H,6,10,12,14-16H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyHXWOWHGKXQAEMU-VQTJNVASSA-N
MW398.57 g/mol
LogP4.43
Rot. Bonds7

About (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide

(3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide (PubChem CID 51966873) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
PubChem CID51966873
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1)c1cccs1
InChIInChI=1S/C23H30N2O2S/c1-17(2)14-20(21-11-7-13-28-21)24-23(27)19-10-6-12-25(16-19)22(26)15-18-8-4-3-5-9-18/h3-5,7-9,11,13,17,19-20H,6,10,12,14-16H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyHXWOWHGKXQAEMU-VQTJNVASSA-N
XLogP4.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119363661
(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94012606
(3S)-N-[(1S)-1-naphthalen-2-ylethyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 95352112
1-(2-phenylacetyl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 55604563
(3S)-N-[(2R)-4-methylpentan-2-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 97013445
(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 51952463
(3S)-3-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9143956
(3S)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 51943392
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
(3R)-1-(furan-2-carbonyl)-N-[(1R)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
CID 32613901

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide (CID 51966873) is (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide is CC(C)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1)c1cccs1.
What is the InChIKey of (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide?
The InChIKey is HXWOWHGKXQAEMU-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-17(2)14-20(21-11-7-13-28-21)24-23(27)19-10-6-12-25(16-19)22(26)15-18-8-4-3-5-9-18/h3-5,7-9,11,13,17,19-20H,6,10,12,14-16H2,1-2H3,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide?
(3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide is sourced from PubChem (CID 51966873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).