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

C34H39ClN4O3S — CID 98182740

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

2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 98182740) has the molecular formula C34H39ClN4O3S and a molecular weight of 619.23 g/mol. Its IUPAC name is 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 98182740
• Molecular Formula: C34H39ClN4O3S
• Molecular Weight: 619.23 g/mol
• Exact Mass: 618.24
• IUPAC Name: 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C34H39ClN4O3S/c1-2-42-30-15-11-28(12-16-30)36-32(40)24-31-33(41)39(29-13-9-27(35)10-14-29)34(43)38(31)20-6-19-37-21-17-26(18-22-37)23-25-7-4-3-5-8-25/h3-5,7-16,26,31H,2,6,17-24H2,1H3,(H,36,40)/t31-/m0/s1
• InChIKey: ACOUMMMFCOXAFV-HKBQPEDESA-N
• XLogP: 6.41
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.23
LogP ≤ 5	6.41
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-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 98182740) is 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(Cc3ccccc3)CC2)cc1.

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

The InChIKey is ACOUMMMFCOXAFV-HKBQPEDESA-N. The full InChI is InChI=1S/C34H39ClN4O3S/c1-2-42-30-15-11-28(12-16-30)36-32(40)24-31-33(41)39(29-13-9-27(35)10-14-29)34(43)38(31)20-6-19-37-21-17-26(18-22-37)23-25-7-4-3-5-8-25/h3-5,7-16,26,31H,2,6,17-24H2,1H3,(H,36,40)/t31-/m0/s1.

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

2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 619.23 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98182740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).