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

C31H39N5O2S — CID 42730835

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

1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42730835) has the molecular formula C31H39N5O2S and a molecular weight of 545.75 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 42730835
• Molecular Formula: C31H39N5O2S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.28
• IUPAC Name: 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• SMILES: Cc1ccc(-n2c(SCCCCC(=O)N3CCN(C(=O)C4CCCC4)C(C)C3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C31H39N5O2S/c1-23-15-17-27(18-16-23)36-29(25-10-4-3-5-11-25)32-33-31(36)39-21-9-8-14-28(37)34-19-20-35(24(2)22-34)30(38)26-12-6-7-13-26/h3-5,10-11,15-18,24,26H,6-9,12-14,19-22H2,1-2H3
• InChIKey: AARRGPCHSFXARV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	5.75
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-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The IUPAC name of 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 42730835) is 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

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

The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is Cc1ccc(-n2c(SCCCCC(=O)N3CCN(C(=O)C4CCCC4)C(C)C3)nnc2-c2ccccc2)cc1.

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

The InChIKey is AARRGPCHSFXARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2S/c1-23-15-17-27(18-16-23)36-29(25-10-4-3-5-11-25)32-33-31(36)39-21-9-8-14-28(37)34-19-20-35(24(2)22-34)30(38)26-12-6-7-13-26/h3-5,10-11,15-18,24,26H,6-9,12-14,19-22H2,1-2H3.

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

1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 545.75 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42730835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).