1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

C20H25N9O4 — CID 3493737

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 3493737) has the molecular formula C20H25N9O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 3493737
• Molecular Formula: C20H25N9O4
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.20
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)ccc1O
• InChI: InChI=1S/C20H25N9O4/c1-2-32-16-10-13(6-7-15(16)30)11-22-24-20(31)17-14(12-28-8-4-3-5-9-28)29(27-23-17)19-18(21)25-33-26-19/h6-7,10-11,30H,2-5,8-9,12H2,1H3,(H2,21,25)(H,24,31)
• InChIKey: OUVIHSXQATZAPJ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 169.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide (CID 3493737) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)ccc1O.

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

The InChIKey is OUVIHSXQATZAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O4/c1-2-32-16-10-13(6-7-15(16)30)11-22-24-20(31)17-14(12-28-8-4-3-5-9-28)29(27-23-17)19-18(21)25-33-26-19/h6-7,10-11,30H,2-5,8-9,12H2,1H3,(H2,21,25)(H,24,31).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3493737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).