[4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C21H19Cl3N4O2 — CID 66691893

About [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 66691893) has the molecular formula C21H19Cl3N4O2 and a molecular weight of 465.77 g/mol. Its IUPAC name is [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
• PubChem CID: 66691893
• Molecular Formula: C21H19Cl3N4O2
• Molecular Weight: 465.77 g/mol
• Exact Mass: 464.06
• IUPAC Name: [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cc(N)c(Cl)cc2Cl)CC1
• InChI: InChI=1S/C21H19Cl3N4O2/c1-12-19(20(26-30-12)13-4-2-3-5-14(13)22)21(29)28-8-6-27(7-9-28)18-11-17(25)15(23)10-16(18)24/h2-5,10-11H,6-9,25H2,1H3
• InChIKey: HFQXYJBCELFVPL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 75.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.77
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The IUPAC name of [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 66691893) is [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

What is the SMILES notation for [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The canonical SMILES for [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cc(N)c(Cl)cc2Cl)CC1.

What is the InChIKey of [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The InChIKey is HFQXYJBCELFVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O2/c1-12-19(20(26-30-12)13-4-2-3-5-14(13)22)21(29)28-8-6-27(7-9-28)18-11-17(25)15(23)10-16(18)24/h2-5,10-11H,6-9,25H2,1H3.

What are the key properties of [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

[4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 465.77 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 66691893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).