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

C26H29N9O2 — CID 92844741

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 92844741) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide
• PubChem CID: 92844741
• Molecular Formula: C26H29N9O2
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.24
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide
• SMILES: C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@@H]1C)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C26H29N9O2/c1-17-8-6-7-15-34(17)16-22-23(29-33-35(22)25-24(27)31-37-32-25)26(36)30-28-18(2)19-11-13-21(14-12-19)20-9-4-3-5-10-20/h3-5,9-14,17H,6-8,15-16H2,1-2H3,(H2,27,31)(H,30,36)/b28-18+/t17-/m0/s1
• InChIKey: TYATYFRYXOKJHR-DVRSNGFLSA-N
• XLogP: 3.43
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	3.43
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)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide (CID 92844741) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide is C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@@H]1C)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is TYATYFRYXOKJHR-DVRSNGFLSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-17-8-6-7-15-34(17)16-22-23(29-33-35(22)25-24(27)31-37-32-25)26(36)30-28-18(2)19-11-13-21(14-12-19)20-9-4-3-5-10-20/h3-5,9-14,17H,6-8,15-16H2,1-2H3,(H2,27,31)(H,30,36)/b28-18+/t17-/m0/s1.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 3.43, 7 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)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 92844741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).