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

C19H22BrN9O3 — CID 5186650

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 5186650) has the molecular formula C19H22BrN9O3 and a molecular weight of 504.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 5186650
• Molecular Formula: C19H22BrN9O3
• Molecular Weight: 504.35 g/mol
• Exact Mass: 503.10
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• SMILES: CC1CCN(Cc2c(C(=O)NN=Cc3cc(Br)ccc3O)nnn2-c2nonc2N)CC1
• InChI: InChI=1S/C19H22BrN9O3/c1-11-4-6-28(7-5-11)10-14-16(23-27-29(14)18-17(21)25-32-26-18)19(31)24-22-9-12-8-13(20)2-3-15(12)30/h2-3,8-9,11,30H,4-7,10H2,1H3,(H2,21,25)(H,24,31)
• InChIKey: HVORMKASIWAKGX-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.35
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (CID 5186650) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is CC1CCN(Cc2c(C(=O)NN=Cc3cc(Br)ccc3O)nnn2-c2nonc2N)CC1.

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

The InChIKey is HVORMKASIWAKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN9O3/c1-11-4-6-28(7-5-11)10-14-16(23-27-29(14)18-17(21)25-32-26-18)19(31)24-22-9-12-8-13(20)2-3-15(12)30/h2-3,8-9,11,30H,4-7,10H2,1H3,(H2,21,25)(H,24,31).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 504.35 g/mol, XLogP of 1.70, 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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 5186650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).