[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate

C25H27N9O6 — CID 6241881

About [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate

[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate (PubChem CID 6241881) has the molecular formula C25H27N9O6 and a molecular weight of 549.55 g/mol. Its IUPAC name is [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate
• PubChem CID: 6241881
• Molecular Formula: C25H27N9O6
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.21
• IUPAC Name: [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate
• SMILES: COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2C)c1OC(=O)c1ccco1
• InChI: InChI=1S/C25H27N9O6/c1-15-7-3-4-11-33(15)14-17-20(28-32-34(17)23-22(26)30-40-31-23)24(35)29-27-13-16-8-5-9-18(37-2)21(16)39-25(36)19-10-6-12-38-19/h5-6,8-10,12-13,15H,3-4,7,11,14H2,1-2H3,(H2,26,30)(H,29,35)/b27-13-
• InChIKey: NCKVSELNBMXOER-WKIKZPBSSA-N
• XLogP: 2.19
• TPSA: 189.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate?

The IUPAC name of [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate (CID 6241881) is [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate.

What is the SMILES notation for [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate?

The canonical SMILES for [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate is COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2C)c1OC(=O)c1ccco1.

What is the InChIKey of [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate?

The InChIKey is NCKVSELNBMXOER-WKIKZPBSSA-N. The full InChI is InChI=1S/C25H27N9O6/c1-15-7-3-4-11-33(15)14-17-20(28-32-34(17)23-22(26)30-40-31-23)24(35)29-27-13-16-8-5-9-18(37-2)21(16)39-25(36)19-10-6-12-38-19/h5-6,8-10,12-13,15H,3-4,7,11,14H2,1-2H3,(H2,26,30)(H,29,35)/b27-13-.

What are the key properties of [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate?

[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate has a molecular weight of 549.55 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 6241881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).