1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide

C20H25N9O3 — CID 5186640

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 5186640) has the molecular formula C20H25N9O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 5186640
• Molecular Formula: C20H25N9O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• SMILES: COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc1
• InChI: InChI=1S/C20H25N9O3/c1-13-7-9-28(10-8-13)12-16-17(23-27-29(16)19-18(21)25-32-26-19)20(30)24-22-11-14-3-5-15(31-2)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3,(H2,21,25)(H,24,30)
• InChIKey: RHXZKCKJUGZODN-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (CID 5186640) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The InChIKey is RHXZKCKJUGZODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O3/c1-13-7-9-28(10-8-13)12-16-17(23-27-29(16)19-18(21)25-32-26-19)20(30)24-22-11-14-3-5-15(31-2)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3,(H2,21,25)(H,24,30).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 5186640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).