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

C25H23N3O2S — CID 60601232

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

N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 60601232) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• PubChem CID: 60601232
• Molecular Formula: C25H23N3O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• SMILES: Cc1ccc(N2C(=O)CCC(C(=O)Nc3ccc(CC#N)cc3)C2c2cccs2)cc1
• InChI: InChI=1S/C25H23N3O2S/c1-17-4-10-20(11-5-17)28-23(29)13-12-21(24(28)22-3-2-16-31-22)25(30)27-19-8-6-18(7-9-19)14-15-26/h2-11,16,21,24H,12-14H2,1H3,(H,27,30)
• InChIKey: FGKHFYRGKXJMHP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 60601232) is N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

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

The canonical SMILES for N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is Cc1ccc(N2C(=O)CCC(C(=O)Nc3ccc(CC#N)cc3)C2c2cccs2)cc1.

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

The InChIKey is FGKHFYRGKXJMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-4-10-20(11-5-17)28-23(29)13-12-21(24(28)22-3-2-16-31-22)25(30)27-19-8-6-18(7-9-19)14-15-26/h2-11,16,21,24H,12-14H2,1H3,(H,27,30).

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

N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 60601232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).