N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

C21H31N7O — CID 56871662

About N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide (PubChem CID 56871662) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 56871662
• Molecular Formula: C21H31N7O
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.26
• IUPAC Name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• SMILES: Cc1nc(CNC(=O)C2CCCN(C3CCN(Cc4ccncc4)CC3)C2)n[nH]1
• InChI: InChI=1S/C21H31N7O/c1-16-24-20(26-25-16)13-23-21(29)18-3-2-10-28(15-18)19-6-11-27(12-7-19)14-17-4-8-22-9-5-17/h4-5,8-9,18-19H,2-3,6-7,10-15H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: OWDJKIWWHIVVAM-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide (CID 56871662) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide is Cc1nc(CNC(=O)C2CCCN(C3CCN(Cc4ccncc4)CC3)C2)n[nH]1.

What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide?

The InChIKey is OWDJKIWWHIVVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-16-24-20(26-25-16)13-23-21(29)18-3-2-10-28(15-18)19-6-11-27(12-7-19)14-17-4-8-22-9-5-17/h4-5,8-9,18-19H,2-3,6-7,10-15H2,1H3,(H,23,29)(H,24,25,26).

What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide?

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 56871662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).