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

C28H27N9O4 — CID 45053956

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide (PubChem CID 45053956) has the molecular formula C28H27N9O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide
• PubChem CID: 45053956
• Molecular Formula: C28H27N9O4
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.22
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H27N9O4/c29-26-27(34-41-33-26)37-25(23(31-35-37)17-36-12-14-39-15-13-36)28(38)32-30-16-20-7-2-4-11-24(20)40-18-21-9-5-8-19-6-1-3-10-22(19)21/h1-11,16H,12-15,17-18H2,(H2,29,33)(H,32,38)/b30-16+
• InChIKey: DEAFUXHLQLOKJV-OKCVXOCRSA-N
• XLogP: 2.56
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	2.56
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)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide (CID 45053956) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccccc1OCc1cccc2ccccc12.

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

The InChIKey is DEAFUXHLQLOKJV-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H27N9O4/c29-26-27(34-41-33-26)37-25(23(31-35-37)17-36-12-14-39-15-13-36)28(38)32-30-16-20-7-2-4-11-24(20)40-18-21-9-5-8-19-6-1-3-10-22(19)21/h1-11,16H,12-15,17-18H2,(H2,29,33)(H,32,38)/b30-16+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 553.58 g/mol, XLogP of 2.56, 9 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)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 45053956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).