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

C21H27N9O4 — CID 92963003

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (PubChem CID 92963003) has the molecular formula C21H27N9O4 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• PubChem CID: 92963003
• Molecular Formula: C21H27N9O4
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.22
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• SMILES: COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc1OC
• InChI: InChI=1S/C21H27N9O4/c1-13-6-4-5-9-29(13)12-15-18(24-28-30(15)20-19(22)26-34-27-20)21(31)25-23-11-14-7-8-16(32-2)17(10-14)33-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,22,26)(H,25,31)/b23-11+/t13-/m0/s1
• InChIKey: YCRLBXXFHZSDSY-HKNSOBRKSA-N
• XLogP: 1.39
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	1.39
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (CID 92963003) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc1OC.

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

The InChIKey is YCRLBXXFHZSDSY-HKNSOBRKSA-N. The full InChI is InChI=1S/C21H27N9O4/c1-13-6-4-5-9-29(13)12-15-18(24-28-30(15)20-19(22)26-34-27-20)21(31)25-23-11-14-7-8-16(32-2)17(10-14)33-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,22,26)(H,25,31)/b23-11+/t13-/m0/s1.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 92963003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).