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

C36H44N4O4S — CID 98182746

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

2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 98182746) has the molecular formula C36H44N4O4S and a molecular weight of 628.84 g/mol. Its IUPAC name is 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 98182746
• Molecular Formula: C36H44N4O4S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.31
• IUPAC Name: 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C36H44N4O4S/c1-3-24-44-32-14-10-29(11-15-32)37-34(41)26-33-35(42)40(30-12-16-31(43-2)17-13-30)36(45)39(33)21-7-20-38-22-18-28(19-23-38)25-27-8-5-4-6-9-27/h4-6,8-17,28,33H,3,7,18-26H2,1-2H3,(H,37,41)/t33-/m0/s1
• InChIKey: BGOHGQHZNGLBBI-XIFFEERXSA-N
• XLogP: 6.16
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	6.16
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)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 98182746) is 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCC(Cc3ccccc3)CC2)cc1.

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

The InChIKey is BGOHGQHZNGLBBI-XIFFEERXSA-N. The full InChI is InChI=1S/C36H44N4O4S/c1-3-24-44-32-14-10-29(11-15-32)37-34(41)26-33-35(42)40(30-12-16-31(43-2)17-13-30)36(45)39(33)21-7-20-38-22-18-28(19-23-38)25-27-8-5-4-6-9-27/h4-6,8-17,28,33H,3,7,18-26H2,1-2H3,(H,37,41)/t33-/m0/s1.

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

2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 628.84 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 98182746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).