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

C29H38N4O4S — CID 98185182

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

N-(4-ethoxyphenyl)-2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 98185182) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 98185182
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCN2CCC(C)CC2)cc1
• InChI: InChI=1S/C29H38N4O4S/c1-4-36-24-10-6-22(7-11-24)30-27(34)20-26-28(35)33(23-8-12-25(13-9-23)37-5-2)29(38)32(26)19-18-31-16-14-21(3)15-17-31/h6-13,21,26H,4-5,14-20H2,1-3H3,(H,30,34)/t26-/m1/s1
• InChIKey: VIAQWWBGPDFQCG-AREMUKBSSA-N
• XLogP: 4.55
• TPSA: 74.35 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	538.71
LogP ≤ 5	4.55
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-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 98185182) is N-(4-ethoxyphenyl)-2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCN2CCC(C)CC2)cc1.

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

The InChIKey is VIAQWWBGPDFQCG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-4-36-24-10-6-22(7-11-24)30-27(34)20-26-28(35)33(23-8-12-25(13-9-23)37-5-2)29(38)32(26)19-18-31-16-14-21(3)15-17-31/h6-13,21,26H,4-5,14-20H2,1-3H3,(H,30,34)/t26-/m1/s1.

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

N-(4-ethoxyphenyl)-2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 538.71 g/mol, XLogP of 4.55, 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-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 98185182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).