2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C23H26N4O4S — CID 92654245

About 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 92654245) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 92654245
• Molecular Formula: C23H26N4O4S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.17
• IUPAC Name: 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCNC(C)=O)cc1
• InChI: InChI=1S/C23H26N4O4S/c1-15-4-8-18(9-5-15)27-22(30)20(26(23(27)32)13-12-24-16(2)28)14-21(29)25-17-6-10-19(31-3)11-7-17/h4-11,20H,12-14H2,1-3H3,(H,24,28)(H,25,29)/t20-/m1/s1
• InChIKey: UICZNUKXPAIYCR-HXUWFJFHSA-N
• XLogP: 2.47
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
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-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 92654245) is 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCNC(C)=O)cc1.

What is the InChIKey of 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is UICZNUKXPAIYCR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-15-4-8-18(9-5-15)27-22(30)20(26(23(27)32)13-12-24-16(2)28)14-21(29)25-17-6-10-19(31-3)11-7-17/h4-11,20H,12-14H2,1-3H3,(H,24,28)(H,25,29)/t20-/m1/s1.

What are the key properties of 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 454.55 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 92654245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).