[4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate

C25H25N9O5 — CID 3861364

About [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate

[4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate (PubChem CID 3861364) has the molecular formula C25H25N9O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
• PubChem CID: 3861364
• Molecular Formula: C25H25N9O5
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.20
• IUPAC Name: [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
• SMILES: CC(=NNC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C25H25N9O5/c1-16(17-7-9-19(10-8-17)38-25(36)18-5-3-2-4-6-18)27-29-24(35)21-20(15-33-11-13-37-14-12-33)28-32-34(21)23-22(26)30-39-31-23/h2-10H,11-15H2,1H3,(H2,26,30)(H,29,35)
• InChIKey: OQWFGMHPUMKPKY-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 175.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?

The IUPAC name of [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate (CID 3861364) is [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate.

What is the SMILES notation for [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?

The canonical SMILES for [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate is CC(=NNC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OC(=O)c2ccccc2)cc1.

What is the InChIKey of [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?

The InChIKey is OQWFGMHPUMKPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O5/c1-16(17-7-9-19(10-8-17)38-25(36)18-5-3-2-4-6-18)27-29-24(35)21-20(15-33-11-13-37-14-12-33)28-32-34(21)23-22(26)30-39-31-23/h2-10H,11-15H2,1H3,(H2,26,30)(H,29,35).

What are the key properties of [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?

[4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate has a molecular weight of 531.53 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate is sourced from PubChem (CID 3861364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).