1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide

C27H39N9O3 — CID 136803470

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (PubChem CID 136803470) has the molecular formula C27H39N9O3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• PubChem CID: 136803470
• Molecular Formula: C27H39N9O3
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.32
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• SMILES: C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N
• InChI: InChI=1S/C27H39N9O3/c1-16-10-8-9-11-35(16)15-20-21(30-34-36(20)24-23(28)32-39-33-24)25(38)31-29-14-17-12-18(26(2,3)4)22(37)19(13-17)27(5,6)7/h12-14,16,37H,8-11,15H2,1-7H3,(H2,28,32)(H,31,38)/b29-14+/t16-/m1/s1
• InChIKey: GPNCZOYULPTXIL-ZJIVOUCISA-N
• XLogP: 3.67
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (CID 136803470) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-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)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N.

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

The InChIKey is GPNCZOYULPTXIL-ZJIVOUCISA-N. The full InChI is InChI=1S/C27H39N9O3/c1-16-10-8-9-11-35(16)15-20-21(30-34-36(20)24-23(28)32-39-33-24)25(38)31-29-14-17-12-18(26(2,3)4)22(37)19(13-17)27(5,6)7/h12-14,16,37H,8-11,15H2,1-7H3,(H2,28,32)(H,31,38)/b29-14+/t16-/m1/s1.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide has a molecular weight of 537.67 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 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-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 136803470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).