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

C26H27BrFN9O5 — CID 44726737

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 44726737) has the molecular formula C26H27BrFN9O5 and a molecular weight of 644.46 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• PubChem CID: 44726737
• Molecular Formula: C26H27BrFN9O5
• Molecular Weight: 644.46 g/mol
• Exact Mass: 643.13
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C26H27BrFN9O5/c1-2-40-21-12-17(11-19(27)23(21)41-15-16-3-5-18(28)6-4-16)13-30-32-26(38)22-20(14-36-7-9-39-10-8-36)31-35-37(22)25-24(29)33-42-34-25/h3-6,11-13H,2,7-10,14-15H2,1H3,(H2,29,33)(H,32,38)/b30-13-
• InChIKey: ZQRCALVJMJXXEA-YNFMAFFXSA-N
• XLogP: 2.71
• TPSA: 168.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.46
LogP ≤ 5	2.71
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-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (CID 44726737) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)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-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is CCOc1cc(/C=N\NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)cc(Br)c1OCc1ccc(F)cc1.

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

The InChIKey is ZQRCALVJMJXXEA-YNFMAFFXSA-N. The full InChI is InChI=1S/C26H27BrFN9O5/c1-2-40-21-12-17(11-19(27)23(21)41-15-16-3-5-18(28)6-4-16)13-30-32-26(38)22-20(14-36-7-9-39-10-8-36)31-35-37(22)25-24(29)33-42-34-25/h3-6,11-13H,2,7-10,14-15H2,1H3,(H2,29,33)(H,32,38)/b30-13-.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 644.46 g/mol, XLogP of 2.71, 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-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 44726737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).