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

C26H26ClN9O6 — CID 4555086

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

[4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 4555086) has the molecular formula C26H26ClN9O6 and a molecular weight of 596.00 g/mol. Its IUPAC name is [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 4555086
• Molecular Formula: C26H26ClN9O6
• Molecular Weight: 596.00 g/mol
• Exact Mass: 595.17
• IUPAC Name: [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H26ClN9O6/c1-15(17-5-8-20(21(13-17)39-2)41-26(38)16-3-6-18(27)7-4-16)29-31-25(37)22-19(14-35-9-11-40-12-10-35)36(34-30-22)24-23(28)32-42-33-24/h3-8,13H,9-12,14H2,1-2H3,(H2,28,32)(H,31,37)
• InChIKey: FVDVPTLJYPAFIQ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 185.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.00
LogP ≤ 5	2.10
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 [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 4555086) is [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1OC(=O)c1ccc(Cl)cc1.

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

The InChIKey is FVDVPTLJYPAFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O6/c1-15(17-5-8-20(21(13-17)39-2)41-26(38)16-3-6-18(27)7-4-16)29-31-25(37)22-19(14-35-9-11-40-12-10-35)36(34-30-22)24-23(28)32-42-33-24/h3-8,13H,9-12,14H2,1-2H3,(H2,28,32)(H,31,37).

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

[4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 596.00 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 4555086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).