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

C35H43N5O4S — CID 98185367

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

2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 98185367) has the molecular formula C35H43N5O4S and a molecular weight of 629.83 g/mol. Its IUPAC name is 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 98185367
• Molecular Formula: C35H43N5O4S
• Molecular Weight: 629.83 g/mol
• Exact Mass: 629.30
• IUPAC Name: 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C35H43N5O4S/c1-3-43-30-15-11-28(12-16-30)36-33(41)25-32-34(42)40(29-13-17-31(18-14-29)44-4-2)35(45)39(32)20-8-19-37-21-23-38(24-22-37)26-27-9-6-5-7-10-27/h5-7,9-18,32H,3-4,8,19-26H2,1-2H3,(H,36,41)/t32-/m0/s1
• InChIKey: NWEQTDHXYUAZCH-YTTGMZPUSA-N
• XLogP: 5.02
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.83
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 98185367) is 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCN(Cc3ccccc3)CC2)cc1.

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

The InChIKey is NWEQTDHXYUAZCH-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H43N5O4S/c1-3-43-30-15-11-28(12-16-30)36-33(41)25-32-34(42)40(29-13-17-31(18-14-29)44-4-2)35(45)39(32)20-8-19-37-21-23-38(24-22-37)26-27-9-6-5-7-10-27/h5-7,9-18,32H,3-4,8,19-26H2,1-2H3,(H,36,41)/t32-/m0/s1.

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

2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 629.83 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98185367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).