3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

C27H31N9O4 — CID 5076014

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 5076014) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 5076014
• Molecular Formula: C27H31N9O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: CCOc1cc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H31N9O4/c1-3-38-23-14-20(10-11-22(23)39-17-19-8-6-18(2)7-9-19)15-29-31-27(37)24-21(16-35-12-4-5-13-35)30-34-36(24)26-25(28)32-40-33-26/h6-11,14-15H,3-5,12-13,16-17H2,1-2H3,(H2,28,32)(H,31,37)
• InChIKey: VUBNIHIQOGKCRV-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 5076014) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is CCOc1cc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The InChIKey is VUBNIHIQOGKCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O4/c1-3-38-23-14-20(10-11-22(23)39-17-19-8-6-18(2)7-9-19)15-29-31-27(37)24-21(16-35-12-4-5-13-35)30-34-36(24)26-25(28)32-40-33-26/h6-11,14-15H,3-5,12-13,16-17H2,1-2H3,(H2,28,32)(H,31,37).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 5076014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).