N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

C27H29N3O3S — CID 112794660

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 112794660) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• PubChem CID: 112794660
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• SMILES: Cc1ccc(N2C(=O)CCC(C(=O)NCC(=O)Nc3c(C)cccc3C)C2c2cccs2)cc1
• InChI: InChI=1S/C27H29N3O3S/c1-17-9-11-20(12-10-17)30-24(32)14-13-21(26(30)22-8-5-15-34-22)27(33)28-16-23(31)29-25-18(2)6-4-7-19(25)3/h4-12,15,21,26H,13-14,16H2,1-3H3,(H,28,33)(H,29,31)
• InChIKey: CTJCUKTWOXFISI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 112794660) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

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

The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is Cc1ccc(N2C(=O)CCC(C(=O)NCC(=O)Nc3c(C)cccc3C)C2c2cccs2)cc1.

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

The InChIKey is CTJCUKTWOXFISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-17-9-11-20(12-10-17)30-24(32)14-13-21(26(30)22-8-5-15-34-22)27(33)28-16-23(31)29-25-18(2)6-4-7-19(25)3/h4-12,15,21,26H,13-14,16H2,1-3H3,(H,28,33)(H,29,31).

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

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 112794660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).