5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one

C36H42N4OS — CID 5237484

About 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one

5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one (PubChem CID 5237484) has the molecular formula C36H42N4OS and a molecular weight of 578.83 g/mol. Its IUPAC name is 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 5237484
• Molecular Formula: C36H42N4OS
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.31
• IUPAC Name: 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one
• SMILES: CC(C)n1c(SCCCCC(=O)N2CCN(CC=Cc3ccccc3)CC2)nc(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C36H42N4OS/c1-29(2)40-35(32-20-10-5-11-21-32)34(31-18-8-4-9-19-31)37-36(40)42-28-13-12-22-33(41)39-26-24-38(25-27-39)23-14-17-30-15-6-3-7-16-30/h3-11,14-21,29H,12-13,22-28H2,1-2H3
• InChIKey: JIVQKSOZPXIXIE-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one (CID 5237484) is 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one is CC(C)n1c(SCCCCC(=O)N2CCN(CC=Cc3ccccc3)CC2)nc(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one?

The InChIKey is JIVQKSOZPXIXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4OS/c1-29(2)40-35(32-20-10-5-11-21-32)34(31-18-8-4-9-19-31)37-36(40)42-28-13-12-22-33(41)39-26-24-38(25-27-39)23-14-17-30-15-6-3-7-16-30/h3-11,14-21,29H,12-13,22-28H2,1-2H3.

What are the key properties of 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one?

5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one has a molecular weight of 578.83 g/mol, XLogP of 7.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 5237484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).