2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C29H38N4O3S — CID 92654379

About 2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 92654379) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 92654379
• Molecular Formula: C29H38N4O3S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCN2CCC(C)CC2)cc1
• InChI: InChI=1S/C29H38N4O3S/c1-4-19-36-25-11-7-23(8-12-25)30-27(34)20-26-28(35)33(24-9-5-21(2)6-10-24)29(37)32(26)18-17-31-15-13-22(3)14-16-31/h5-12,22,26H,4,13-20H2,1-3H3,(H,30,34)/t26-/m1/s1
• InChIKey: BVJKDEVEDWPSPS-AREMUKBSSA-N
• XLogP: 4.85
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	4.85
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-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 92654379) is 2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCN2CCC(C)CC2)cc1.

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

The InChIKey is BVJKDEVEDWPSPS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-4-19-36-25-11-7-23(8-12-25)30-27(34)20-26-28(35)33(24-9-5-21(2)6-10-24)29(37)32(26)18-17-31-15-13-22(3)14-16-31/h5-12,22,26H,4,13-20H2,1-3H3,(H,30,34)/t26-/m1/s1.

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

2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 522.72 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 92654379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).