1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide

C19H21ClFN9O2 — CID 6886194

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 6886194) has the molecular formula C19H21ClFN9O2 and a molecular weight of 461.89 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 6886194
• Molecular Formula: C19H21ClFN9O2
• Molecular Weight: 461.89 g/mol
• Exact Mass: 461.15
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
• SMILES: CC1CCN(Cc2c(C(=O)N/N=C/c3c(F)cccc3Cl)nnn2-c2nonc2N)CC1
• InChI: InChI=1S/C19H21ClFN9O2/c1-11-5-7-29(8-6-11)10-15-16(24-28-30(15)18-17(22)26-32-27-18)19(31)25-23-9-12-13(20)3-2-4-14(12)21/h2-4,9,11H,5-8,10H2,1H3,(H2,22,26)(H,25,31)/b23-9+
• InChIKey: LNQBPCRZYHWOGA-NUGSKGIGSA-N
• XLogP: 2.02
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.89
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide (CID 6886194) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)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-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is CC1CCN(Cc2c(C(=O)N/N=C/c3c(F)cccc3Cl)nnn2-c2nonc2N)CC1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

The InChIKey is LNQBPCRZYHWOGA-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H21ClFN9O2/c1-11-5-7-29(8-6-11)10-15-16(24-28-30(15)18-17(22)26-32-27-18)19(31)25-23-9-12-13(20)3-2-4-14(12)21/h2-4,9,11H,5-8,10H2,1H3,(H2,22,26)(H,25,31)/b23-9+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 461.89 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 6886194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).