1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

C32H33Cl2N5O2S — CID 4264124

About 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 4264124) has the molecular formula C32H33Cl2N5O2S and a molecular weight of 622.62 g/mol. Its IUPAC name is 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 4264124
• Molecular Formula: C32H33Cl2N5O2S
• Molecular Weight: 622.62 g/mol
• Exact Mass: 621.17
• IUPAC Name: 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)C(C)C3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C32H33Cl2N5O2S/c1-22-11-13-24(14-12-22)30-35-36-32(39(30)28-8-4-3-5-9-28)42-17-7-6-10-29(40)37-15-16-38(23(2)21-37)31(41)25-18-26(33)20-27(34)19-25/h3-5,8-9,11-14,18-20,23H,6-7,10,15-17,21H2,1-2H3
• InChIKey: UYKUDMBWCPRPTQ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The IUPAC name of 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 4264124) is 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

What is the SMILES notation for 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The canonical SMILES for 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)C(C)C3)n2-c2ccccc2)cc1.

What is the InChIKey of 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The InChIKey is UYKUDMBWCPRPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O2S/c1-22-11-13-24(14-12-22)30-35-36-32(39(30)28-8-4-3-5-9-28)42-17-7-6-10-29(40)37-15-16-38(23(2)21-37)31(41)25-18-26(33)20-27(34)19-25/h3-5,8-9,11-14,18-20,23H,6-7,10,15-17,21H2,1-2H3.

What are the key properties of 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 622.62 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 4264124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).