1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride

C20H25ClFN9O2 — CID 45054085

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride (PubChem CID 45054085) has the molecular formula C20H25ClFN9O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride
• PubChem CID: 45054085
• Molecular Formula: C20H25ClFN9O2
• Molecular Weight: 477.93 g/mol
• Exact Mass: 477.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride
• SMILES: C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1C)c1ccc(F)cc1.Cl
• InChI: InChI=1S/C20H24FN9O2.ClH/c1-12-5-3-4-10-29(12)11-16-17(24-28-30(16)19-18(22)26-32-27-19)20(31)25-23-13(2)14-6-8-15(21)9-7-14;/h6-9,12H,3-5,10-11H2,1-2H3,(H2,22,26)(H,25,31);1H/b23-13-
• InChIKey: ITBUIKOKYDBWAQ-OWGUYUHOSA-N
• XLogP: 2.32
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.93
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride (CID 45054085) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride is C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1C)c1ccc(F)cc1.Cl.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride?

The InChIKey is ITBUIKOKYDBWAQ-OWGUYUHOSA-N. The full InChI is InChI=1S/C20H24FN9O2.ClH/c1-12-5-3-4-10-29(12)11-16-17(24-28-30(16)19-18(22)26-32-27-19)20(31)25-23-13(2)14-6-8-15(21)9-7-14;/h6-9,12H,3-5,10-11H2,1-2H3,(H2,22,26)(H,25,31);1H/b23-13-;.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 477.93 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45054085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).