1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide

C27H31N11O6 — CID 4579118

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 4579118) has the molecular formula C27H31N11O6 and a molecular weight of 605.62 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 4579118
• Molecular Formula: C27H31N11O6
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.25
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide
• SMILES: COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)cc1COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C27H31N11O6/c1-17-12-20(5-6-21(17)38(40)41)43-16-19-13-18(4-7-23(19)42-3)14-29-31-27(39)24-22(15-36-10-8-35(2)9-11-36)37(34-30-24)26-25(28)32-44-33-26/h4-7,12-14H,8-11,15-16H2,1-3H3,(H2,28,32)(H,31,39)
• InChIKey: JQFSJMGWPSUCNF-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 205.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide (CID 4579118) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide is COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)cc1COc1ccc([N+](=O)[O-])c(C)c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide?

The InChIKey is JQFSJMGWPSUCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N11O6/c1-17-12-20(5-6-21(17)38(40)41)43-16-19-13-18(4-7-23(19)42-3)14-29-31-27(39)24-22(15-36-10-8-35(2)9-11-36)37(34-30-24)26-25(28)32-44-33-26/h4-7,12-14H,8-11,15-16H2,1-3H3,(H2,28,32)(H,31,39).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 4579118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).