1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide

C26H27N11O8 — CID 3515744

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 3515744) has the molecular formula C26H27N11O8 and a molecular weight of 621.57 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 3515744
• Molecular Formula: C26H27N11O8
• Molecular Weight: 621.57 g/mol
• Exact Mass: 621.20
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• SMILES: COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H27N11O8/c1-15-7-9-34(10-8-15)14-19-23(29-33-35(19)25-24(27)31-45-32-25)26(38)30-28-13-16-3-5-21(22(11-16)43-2)44-20-6-4-17(36(39)40)12-18(20)37(41)42/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,27,31)(H,30,38)
• InChIKey: NIRQGEUXXKELRE-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 245.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (CID 3515744) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is NIRQGEUXXKELRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N11O8/c1-15-7-9-34(10-8-15)14-19-23(29-33-35(19)25-24(27)31-45-32-25)26(38)30-28-13-16-3-5-21(22(11-16)43-2)44-20-6-4-17(36(39)40)12-18(20)37(41)42/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,27,31)(H,30,38).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 621.57 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 3515744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).