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

C20H24BrN9O2 — CID 5006663

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 5006663) has the molecular formula C20H24BrN9O2 and a molecular weight of 502.38 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 5006663
• Molecular Formula: C20H24BrN9O2
• Molecular Weight: 502.38 g/mol
• Exact Mass: 501.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• SMILES: CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1C)c1ccc(Br)cc1
• InChI: InChI=1S/C20H24BrN9O2/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)
• InChIKey: GBTRRHBMPGGGSC-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.38
LogP ≤ 5	2.52
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-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (CID 5006663) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1C)c1ccc(Br)cc1.

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

The InChIKey is GBTRRHBMPGGGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN9O2/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).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 502.38 g/mol, XLogP of 2.52, 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-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 5006663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).