2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C25H31N5O2S — CID 46505424

About 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 46505424) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
• PubChem CID: 46505424
• Molecular Formula: C25H31N5O2S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.22
• IUPAC Name: 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
• SMILES: Cc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCN3CCN(C)CC3)C2=S)cc1
• InChI: InChI=1S/C25H31N5O2S/c1-19-8-10-21(11-9-19)30-24(32)22(18-23(31)26-20-6-4-3-5-7-20)29(25(30)33)17-16-28-14-12-27(2)13-15-28/h3-11,22H,12-18H2,1-2H3,(H,26,31)
• InChIKey: DMWNXKSTYDQFGT-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 46505424) is 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is Cc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCN3CCN(C)CC3)C2=S)cc1.

What is the InChIKey of 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

The InChIKey is DMWNXKSTYDQFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-19-8-10-21(11-9-19)30-24(32)22(18-23(31)26-20-6-4-3-5-7-20)29(25(30)33)17-16-28-14-12-27(2)13-15-28/h3-11,22H,12-18H2,1-2H3,(H,26,31).

What are the key properties of 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 465.62 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 46505424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).