N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide

C22H25N5O2S — CID 110231925

About N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide

N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide (PubChem CID 110231925) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide
• PubChem CID: 110231925
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide
• SMILES: CNC(=O)C1(Cc2ccccc2-c2cccs2)CCCN(C(=O)Cn2cncn2)C1
• InChI: InChI=1S/C22H25N5O2S/c1-23-21(29)22(12-17-6-2-3-7-18(17)19-8-4-11-30-19)9-5-10-26(14-22)20(28)13-27-16-24-15-25-27/h2-4,6-8,11,15-16H,5,9-10,12-14H2,1H3,(H,23,29)
• InChIKey: DWXDEDNARCEOAH-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide?

The IUPAC name of N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide (CID 110231925) is N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide.

What is the SMILES notation for N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide?

The canonical SMILES for N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide is CNC(=O)C1(Cc2ccccc2-c2cccs2)CCCN(C(=O)Cn2cncn2)C1.

What is the InChIKey of N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide?

The InChIKey is DWXDEDNARCEOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-23-21(29)22(12-17-6-2-3-7-18(17)19-8-4-11-30-19)9-5-10-26(14-22)20(28)13-27-16-24-15-25-27/h2-4,6-8,11,15-16H,5,9-10,12-14H2,1H3,(H,23,29).

What are the key properties of N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide?

N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 110231925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).