(2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

C28H31N3O3S — CID 26899623

About (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

(2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 26899623) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• PubChem CID: 26899623
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)cc1
• InChI: InChI=1S/C28H31N3O3S/c1-4-30(5-2)28(34)20-10-12-21(13-11-20)29-27(33)23-16-17-25(32)31(22-14-8-19(3)9-15-22)26(23)24-7-6-18-35-24/h6-15,18,23,26H,4-5,16-17H2,1-3H3,(H,29,33)/t23-,26-/m0/s1
• InChIKey: IIKMSXIVBSFIFU-OZXSUGGESA-N
• XLogP: 5.66
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The IUPAC name of (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 26899623) is (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)cc1.

What is the InChIKey of (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The InChIKey is IIKMSXIVBSFIFU-OZXSUGGESA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-4-30(5-2)28(34)20-10-12-21(13-11-20)29-27(33)23-16-17-25(32)31(22-14-8-19(3)9-15-22)26(23)24-7-6-18-35-24/h6-15,18,23,26H,4-5,16-17H2,1-3H3,(H,29,33)/t23-,26-/m0/s1.

What are the key properties of (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

(2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 26899623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).