1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C32H41N5O3S — CID 42735119

About 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42735119) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42735119
• Molecular Formula: C32H41N5O3S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.29
• IUPAC Name: 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1ccccc1-n1c(SCCCC(=O)N2CCN(C(=O)CCC3CCCC3)C(C)C2)nnc1-c1ccccc1
• InChI: InChI=1S/C32H41N5O3S/c1-24-23-35(20-21-36(24)30(39)19-18-25-11-6-7-12-25)29(38)17-10-22-41-32-34-33-31(26-13-4-3-5-14-26)37(32)27-15-8-9-16-28(27)40-2/h3-5,8-9,13-16,24-25H,6-7,10-12,17-23H2,1-2H3
• InChIKey: ZSRAOTOTAJIJID-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42735119) is 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1ccccc1-n1c(SCCCC(=O)N2CCN(C(=O)CCC3CCCC3)C(C)C2)nnc1-c1ccccc1.

What is the InChIKey of 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is ZSRAOTOTAJIJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-24-23-35(20-21-36(24)30(39)19-18-25-11-6-7-12-25)29(38)17-10-22-41-32-34-33-31(26-13-4-3-5-14-26)37(32)27-15-8-9-16-28(27)40-2/h3-5,8-9,13-16,24-25H,6-7,10-12,17-23H2,1-2H3.

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

1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 575.78 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42735119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).