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

C20H24BrN9O2 — CID 92948391

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (PubChem CID 92948391) 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-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• PubChem CID: 92948391
• 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-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• SMILES: C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@@H]1C)c1cccc(Br)c1
• InChI: InChI=1S/C20H24BrN9O2/c1-12-6-3-4-9-29(12)11-16-17(24-28-30(16)19-18(22)26-32-27-19)20(31)25-23-13(2)14-7-5-8-15(21)10-14/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H2,22,26)(H,25,31)/b23-13+/t12-/m0/s1
• InChIKey: CKHZHHPBGSKYDL-SJXGOUHISA-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-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (CID 92948391) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@@H]1C)c1cccc(Br)c1.

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

The InChIKey is CKHZHHPBGSKYDL-SJXGOUHISA-N. The full InChI is InChI=1S/C20H24BrN9O2/c1-12-6-3-4-9-29(12)11-16-17(24-28-30(16)19-18(22)26-32-27-19)20(31)25-23-13(2)14-7-5-8-15(21)10-14/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H2,22,26)(H,25,31)/b23-13+/t12-/m0/s1.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-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-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 92948391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).