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

C19H21Cl2N9O2 — CID 92969189

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (PubChem CID 92969189) has the molecular formula C19H21Cl2N9O2 and a molecular weight of 478.34 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dichlorophenyl)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)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• PubChem CID: 92969189
• Molecular Formula: C19H21Cl2N9O2
• Molecular Weight: 478.34 g/mol
• Exact Mass: 477.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• SMILES: C[C@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cccc(Cl)c2Cl)nnn1-c1nonc1N
• InChI: InChI=1S/C19H21Cl2N9O2/c1-11-5-2-3-8-29(11)10-14-16(24-28-30(14)18-17(22)26-32-27-18)19(31)25-23-9-12-6-4-7-13(20)15(12)21/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H2,22,26)(H,25,31)/b23-9+/t11-/m0/s1
• InChIKey: UVVQLYYZZNCZNH-LGPHULDDSA-N
• XLogP: 2.68
• 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	478.34
LogP ≤ 5	2.68
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)-(2,3-dichlorophenyl)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)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (CID 92969189) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dichlorophenyl)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)-(2,3-dichlorophenyl)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)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is C[C@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cccc(Cl)c2Cl)nnn1-c1nonc1N.

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

The InChIKey is UVVQLYYZZNCZNH-LGPHULDDSA-N. The full InChI is InChI=1S/C19H21Cl2N9O2/c1-11-5-2-3-8-29(11)10-14-16(24-28-30(14)18-17(22)26-32-27-18)19(31)25-23-9-12-6-4-7-13(20)15(12)21/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H2,22,26)(H,25,31)/b23-9+/t11-/m0/s1.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide has a molecular weight of 478.34 g/mol, XLogP of 2.68, 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)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 92969189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).