2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C28H36FN5O3S — CID 98185281

About 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 98185281) has the molecular formula C28H36FN5O3S and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 98185281
• Molecular Formula: C28H36FN5O3S
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.25
• IUPAC Name: 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1
• InChI: InChI=1S/C28H36FN5O3S/c1-3-31-16-18-32(19-17-31)14-5-15-33-25(20-26(35)30-22-8-6-21(29)7-9-22)27(36)34(28(33)38)23-10-12-24(13-11-23)37-4-2/h6-13,25H,3-5,14-20H2,1-2H3,(H,30,35)/t25-/m1/s1
• InChIKey: GGDWLPRNDUANNO-RUZDIDTESA-N
• XLogP: 3.58
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 98185281) is 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1.

What is the InChIKey of 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is GGDWLPRNDUANNO-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36FN5O3S/c1-3-31-16-18-32(19-17-31)14-5-15-33-25(20-26(35)30-22-8-6-21(29)7-9-22)27(36)34(28(33)38)23-10-12-24(13-11-23)37-4-2/h6-13,25H,3-5,14-20H2,1-2H3,(H,30,35)/t25-/m1/s1.

What are the key properties of 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 541.69 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98185281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).