1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide

C23H31N9O3 — CID 4270696

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide (PubChem CID 4270696) has the molecular formula C23H31N9O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide
• PubChem CID: 4270696
• Molecular Formula: C23H31N9O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.25
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide
• SMILES: COc1ccccc1CC(C)=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)C1CCCCC1
• InChI: InChI=1S/C23H31N9O3/c1-15(13-16-9-7-8-12-19(16)34-3)25-27-23(33)20-18(14-31(2)17-10-5-4-6-11-17)32(30-26-20)22-21(24)28-35-29-22/h7-9,12,17H,4-6,10-11,13-14H2,1-3H3,(H2,24,28)(H,27,33)
• InChIKey: LRCFPYZSYPFQIT-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	2.35
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-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide (CID 4270696) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide is COc1ccccc1CC(C)=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)C1CCCCC1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide?

The InChIKey is LRCFPYZSYPFQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O3/c1-15(13-16-9-7-8-12-19(16)34-3)25-27-23(33)20-18(14-31(2)17-10-5-4-6-11-17)32(30-26-20)22-21(24)28-35-29-22/h7-9,12,17H,4-6,10-11,13-14H2,1-3H3,(H2,24,28)(H,27,33).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 2.35, 9 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-[[cyclohexyl(methyl)amino]methyl]-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 4270696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).