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

C28H37N5O3S — CID 46504348

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

N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 46504348) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 46504348
• Molecular Formula: C28H37N5O3S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCN(CC)CC2)cc1
• InChI: InChI=1S/C28H37N5O3S/c1-3-30-17-19-31(20-18-30)15-8-16-32-25(27(35)33(28(32)37)23-9-6-5-7-10-23)21-26(34)29-22-11-13-24(14-12-22)36-4-2/h5-7,9-14,25H,3-4,8,15-21H2,1-2H3,(H,29,34)
• InChIKey: UUFQGGVPUPMACM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	3.44
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 N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 46504348) is N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCN(CC)CC2)cc1.

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

The InChIKey is UUFQGGVPUPMACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-3-30-17-19-31(20-18-30)15-8-16-32-25(27(35)33(28(32)37)23-9-6-5-7-10-23)21-26(34)29-22-11-13-24(14-12-22)36-4-2/h5-7,9-14,25H,3-4,8,15-21H2,1-2H3,(H,29,34).

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

N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 523.70 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 46504348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).