2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C31H42N4O4S — CID 98185284

About 2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 98185284) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is 2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 98185284
• Molecular Formula: C31H42N4O4S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.29
• IUPAC Name: 2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C)CC2)cc1
• InChI: InChI=1S/C31H42N4O4S/c1-4-21-39-27-11-7-24(8-12-27)32-29(36)22-28-30(37)35(25-9-13-26(14-10-25)38-5-2)31(40)34(28)18-6-17-33-19-15-23(3)16-20-33/h7-14,23,28H,4-6,15-22H2,1-3H3,(H,32,36)/t28-/m0/s1
• InChIKey: XBXIPHVEONRTFW-NDEPHWFRSA-N
• XLogP: 5.33
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	5.33
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-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 98185284) is 2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C)CC2)cc1.

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

The InChIKey is XBXIPHVEONRTFW-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-4-21-39-27-11-7-24(8-12-27)32-29(36)22-28-30(37)35(25-9-13-26(14-10-25)38-5-2)31(40)34(28)18-6-17-33-19-15-23(3)16-20-33/h7-14,23,28H,4-6,15-22H2,1-3H3,(H,32,36)/t28-/m0/s1.

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

2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 566.77 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 98185284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).