N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide

C20H22N6O3 — CID 120566639

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide (PubChem CID 120566639) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
• PubChem CID: 120566639
• Molecular Formula: C20H22N6O3
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.18
• IUPAC Name: N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
• SMILES: NCc1nc(-c2ccc(NC(=O)C3CCCCN3C(=O)c3ccco3)cc2)n[nH]1
• InChI: InChI=1S/C20H22N6O3/c21-12-17-23-18(25-24-17)13-6-8-14(9-7-13)22-19(27)15-4-1-2-10-26(15)20(28)16-5-3-11-29-16/h3,5-9,11,15H,1-2,4,10,12,21H2,(H,22,27)(H,23,24,25)
• InChIKey: HOAJFIZMWYPCDK-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 130.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide?

The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide (CID 120566639) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide.

What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide?

The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide is NCc1nc(-c2ccc(NC(=O)C3CCCCN3C(=O)c3ccco3)cc2)n[nH]1.

What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide?

The InChIKey is HOAJFIZMWYPCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c21-12-17-23-18(25-24-17)13-6-8-14(9-7-13)22-19(27)15-4-1-2-10-26(15)20(28)16-5-3-11-29-16/h3,5-9,11,15H,1-2,4,10,12,21H2,(H,22,27)(H,23,24,25).

What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide?

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 120566639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).