1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide

C23H25N9O3 — CID 6179744

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide (PubChem CID 6179744) has the molecular formula C23H25N9O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide
• PubChem CID: 6179744
• Molecular Formula: C23H25N9O3
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccco2)c1CN1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C23H25N9O3/c24-21-22(29-35-28-21)32-19(20(26-30-32)23(33)27-25-14-18-7-4-12-34-18)15-31-10-8-17(9-11-31)13-16-5-2-1-3-6-16/h1-7,12,14,17H,8-11,13,15H2,(H2,24,28)(H,27,33)/b25-14-
• InChIKey: UTKVSRPVUQUINN-QFEZKATASA-N
• XLogP: 2.04
• TPSA: 153.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	2.04
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-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide (CID 6179744) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccco2)c1CN1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide?

The InChIKey is UTKVSRPVUQUINN-QFEZKATASA-N. The full InChI is InChI=1S/C23H25N9O3/c24-21-22(29-35-28-21)32-19(20(26-30-32)23(33)27-25-14-18-7-4-12-34-18)15-31-10-8-17(9-11-31)13-16-5-2-1-3-6-16/h1-7,12,14,17H,8-11,13,15H2,(H2,24,28)(H,27,33)/b25-14-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 2.04, 8 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-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6179744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).