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

C21H26N10O5 — CID 4585317

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 4585317) has the molecular formula C21H26N10O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxy-3-nitrophenyl)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-methoxy-3-nitrophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 4585317
• Molecular Formula: C21H26N10O5
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• SMILES: COc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H26N10O5/c1-12-6-4-5-9-29(12)11-16-18(24-28-30(16)20-19(22)26-36-27-20)21(32)25-23-13(2)14-7-8-17(35-3)15(10-14)31(33)34/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,22,26)(H,25,32)
• InChIKey: QJGZNXXUNCRUQE-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 192.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-methoxy-3-nitrophenyl)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-methoxy-3-nitrophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (CID 4585317) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxy-3-nitrophenyl)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-methoxy-3-nitrophenyl)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-methoxy-3-nitrophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is COc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2C)cc1[N+](=O)[O-].

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

The InChIKey is QJGZNXXUNCRUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O5/c1-12-6-4-5-9-29(12)11-16-18(24-28-30(16)20-19(22)26-36-27-20)21(32)25-23-13(2)14-7-8-17(35-3)15(10-14)31(33)34/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,22,26)(H,25,32).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 498.50 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 4585317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).