4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide

C33H44N6O2S — CID 3973433

About 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide

4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide (PubChem CID 3973433) has the molecular formula C33H44N6O2S and a molecular weight of 588.82 g/mol. Its IUPAC name is 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
• PubChem CID: 3973433
• Molecular Formula: C33H44N6O2S
• Molecular Weight: 588.82 g/mol
• Exact Mass: 588.32
• IUPAC Name: 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
• SMILES: Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCCCCC(=O)N1CCN(C(=O)NC2CCCCC2)C(C)C1
• InChI: InChI=1S/C33H44N6O2S/c1-25-13-9-10-18-29(25)39-30(23-27-14-5-3-6-15-27)35-36-33(39)42-22-12-11-19-31(40)37-20-21-38(26(2)24-37)32(41)34-28-16-7-4-8-17-28/h3,5-6,9-10,13-15,18,26,28H,4,7-8,11-12,16-17,19-24H2,1-2H3,(H,34,41)
• InChIKey: GPGSOSPIUTYUJK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide (CID 3973433) is 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide is Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCCCCC(=O)N1CCN(C(=O)NC2CCCCC2)C(C)C1.

What is the InChIKey of 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?

The InChIKey is GPGSOSPIUTYUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O2S/c1-25-13-9-10-18-29(25)39-30(23-27-14-5-3-6-15-27)35-36-33(39)42-22-12-11-19-31(40)37-20-21-38(26(2)24-37)32(41)34-28-16-7-4-8-17-28/h3,5-6,9-10,13-15,18,26,28H,4,7-8,11-12,16-17,19-24H2,1-2H3,(H,34,41).

What are the key properties of 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?

4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide has a molecular weight of 588.82 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 3973433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).