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

C31H33Cl2N5O2S — CID 98185323

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

2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 98185323) has the molecular formula C31H33Cl2N5O2S and a molecular weight of 610.61 g/mol. Its IUPAC name is 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 98185323
• Molecular Formula: C31H33Cl2N5O2S
• Molecular Weight: 610.61 g/mol
• Exact Mass: 609.17
• IUPAC Name: 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCCN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C31H33Cl2N5O2S/c32-24-7-11-26(12-8-24)34-29(39)21-28-30(40)38(27-13-9-25(33)10-14-27)31(41)37(28)16-4-15-35-17-19-36(20-18-35)22-23-5-2-1-3-6-23/h1-3,5-14,28H,4,15-22H2,(H,34,39)/t28-/m0/s1
• InChIKey: YGRXXCIXRXTHJM-NDEPHWFRSA-N
• XLogP: 5.53
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	5.53
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-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide (CID 98185323) is 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide is O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCCN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1.

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

The InChIKey is YGRXXCIXRXTHJM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33Cl2N5O2S/c32-24-7-11-26(12-8-24)34-29(39)21-28-30(40)38(27-13-9-25(33)10-14-27)31(41)37(28)16-4-15-35-17-19-36(20-18-35)22-23-5-2-1-3-6-23/h1-3,5-14,28H,4,15-22H2,(H,34,39)/t28-/m0/s1.

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

2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 610.61 g/mol, XLogP of 5.53, 10 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-benzylpiperazin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 98185323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).