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

C31H33ClFN5O3S — CID 98182755

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

2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 98182755) has the molecular formula C31H33ClFN5O3S and a molecular weight of 610.16 g/mol. Its IUPAC name is 2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 98182755
• Molecular Formula: C31H33ClFN5O3S
• Molecular Weight: 610.16 g/mol
• Exact Mass: 609.20
• IUPAC Name: 2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(c4cccc(Cl)c4)CC3)C2=S)cc1
• InChI: InChI=1S/C31H33ClFN5O3S/c1-41-27-12-10-25(11-13-27)38-30(40)28(21-29(39)34-24-8-6-23(33)7-9-24)37(31(38)42)15-3-14-35-16-18-36(19-17-35)26-5-2-4-22(32)20-26/h2,4-13,20,28H,3,14-19,21H2,1H3,(H,34,39)/t28-/m0/s1
• InChIKey: QCJHFCOEPVAQCN-NDEPHWFRSA-N
• XLogP: 5.03
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.16
LogP ≤ 5	5.03
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-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 98182755) is 2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(c4cccc(Cl)c4)CC3)C2=S)cc1.

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

The InChIKey is QCJHFCOEPVAQCN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33ClFN5O3S/c1-41-27-12-10-25(11-13-27)38-30(40)28(21-29(39)34-24-8-6-23(33)7-9-24)37(31(38)42)15-3-14-35-16-18-36(19-17-35)26-5-2-4-22(32)20-26/h2,4-13,20,28H,3,14-19,21H2,1H3,(H,34,39)/t28-/m0/s1.

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

2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 610.16 g/mol, XLogP of 5.03, 10 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-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98182755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).