1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide

C17H20N10O2 — CID 6877478

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide (PubChem CID 6877478) has the molecular formula C17H20N10O2 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
• PubChem CID: 6877478
• Molecular Formula: C17H20N10O2
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccn2)c1CN1CCCCC1
• InChI: InChI=1S/C17H20N10O2/c18-15-16(24-29-23-15)27-13(11-26-8-4-1-5-9-26)14(21-25-27)17(28)22-20-10-12-6-2-3-7-19-12/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,18,23)(H,22,28)/b20-10+
• InChIKey: BFLOCELDOUUNJA-KEBDBYFISA-N
• XLogP: 0.38
• TPSA: 153.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide (CID 6877478) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccn2)c1CN1CCCCC1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide?

The InChIKey is BFLOCELDOUUNJA-KEBDBYFISA-N. The full InChI is InChI=1S/C17H20N10O2/c18-15-16(24-29-23-15)27-13(11-26-8-4-1-5-9-26)14(21-25-27)17(28)22-20-10-12-6-2-3-7-19-12/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,18,23)(H,22,28)/b20-10+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6877478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).