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

C19H22Cl2FN9O2 — CID 45054052

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride (PubChem CID 45054052) has the molecular formula C19H22Cl2FN9O2 and a molecular weight of 498.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride
• PubChem CID: 45054052
• Molecular Formula: C19H22Cl2FN9O2
• Molecular Weight: 498.35 g/mol
• Exact Mass: 497.13
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride
• SMILES: CC1CCCCN1Cc1c(C(=O)N/N=C\c2c(F)cccc2Cl)nnn1-c1nonc1N.Cl
• InChI: InChI=1S/C19H21ClFN9O2.ClH/c1-11-5-2-3-8-29(11)10-15-16(24-28-30(15)18-17(22)26-32-27-18)19(31)25-23-9-12-13(20)6-4-7-14(12)21;/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H2,22,26)(H,25,31);1H/b23-9-
• InChIKey: MHMOUQXKVBYDHR-HQILBOACSA-N
• XLogP: 2.59
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.35
LogP ≤ 5	2.59
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-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride (CID 45054052) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride is CC1CCCCN1Cc1c(C(=O)N/N=C\c2c(F)cccc2Cl)nnn1-c1nonc1N.Cl.

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

The InChIKey is MHMOUQXKVBYDHR-HQILBOACSA-N. The full InChI is InChI=1S/C19H21ClFN9O2.ClH/c1-11-5-2-3-8-29(11)10-15-16(24-28-30(15)18-17(22)26-32-27-18)19(31)25-23-9-12-13(20)6-4-7-14(12)21;/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H2,22,26)(H,25,31);1H/b23-9-;.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 498.35 g/mol, XLogP of 2.59, 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-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45054052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).