(3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide

C25H27N3O2S — CID 51646299

IUPAC(3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESCc1ccc([C@@H](NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c2cccs2)cc1
InChIInChI=1S/C25H27N3O2S/c1-18-11-13-19(14-12-18)23(22-10-6-16-31-22)27-24(29)20-7-5-15-28(17-20)25(30)26-21-8-3-2-4-9-21/h2-4,6,8-14,16,20,23H,5,7,15,17H2,1H3,(H,26,30)(H,27,29)/t20-,23+/m0/s1
InChIKeyIJVWBKWMMUUCTE-NZQKXSOJSA-N
MW433.58 g/mol
LogP5.21
Rot. Bonds5

About (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide

(3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide (PubChem CID 51646299) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
PubChem CID51646299
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESCc1ccc([C@@H](NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c2cccs2)cc1
InChIInChI=1S/C25H27N3O2S/c1-18-11-13-19(14-12-18)23(22-10-6-16-31-22)27-24(29)20-7-5-15-28(17-20)25(30)26-21-8-3-2-4-9-21/h2-4,6,8-14,16,20,23H,5,7,15,17H2,1H3,(H,26,30)(H,27,29)/t20-,23+/m0/s1
InChIKeyIJVWBKWMMUUCTE-NZQKXSOJSA-N
XLogP5.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9143956
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(3S)-1-N-phenyl-3-N-[(1S)-1-(4-phenylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 41073570
(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 37152907
(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 95116232
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
(3R)-3-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 27035334
(3R)-3-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 31359319
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42947169
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119223360
4-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26462883

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide (CID 51646299) is (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide is Cc1ccc([C@@H](NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c2cccs2)cc1.
What is the InChIKey of (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The InChIKey is IJVWBKWMMUUCTE-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-18-11-13-19(14-12-18)23(22-10-6-16-31-22)27-24(29)20-7-5-15-28(17-20)25(30)26-21-8-3-2-4-9-21/h2-4,6,8-14,16,20,23H,5,7,15,17H2,1H3,(H,26,30)(H,27,29)/t20-,23+/m0/s1.
What are the key properties of (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
(3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide has a molecular weight of 433.58 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 51646299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).