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

C27H31N9O5 — CID 44726718

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 44726718) has the molecular formula C27H31N9O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• PubChem CID: 44726718
• Molecular Formula: C27H31N9O5
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.24
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C27H31N9O5/c1-3-39-23-14-19(7-8-22(23)40-17-20-6-4-5-18(2)13-20)15-29-31-27(37)24-21(16-35-9-11-38-12-10-35)30-34-36(24)26-25(28)32-41-33-26/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H2,28,32)(H,31,37)/b29-15+
• InChIKey: BZKAAHOMGOSTPC-WKULSOCRSA-N
• XLogP: 2.11
• TPSA: 168.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	2.11
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'}

Frequently Asked Questions

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

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (CID 44726718) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is CCOc1cc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)ccc1OCc1cccc(C)c1.

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

The InChIKey is BZKAAHOMGOSTPC-WKULSOCRSA-N. The full InChI is InChI=1S/C27H31N9O5/c1-3-39-23-14-19(7-8-22(23)40-17-20-6-4-5-18(2)13-20)15-29-31-27(37)24-21(16-35-9-11-38-12-10-35)30-34-36(24)26-25(28)32-41-33-26/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H2,28,32)(H,31,37)/b29-15+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 561.60 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 44726718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).