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

C33H37ClFN5O3S — CID 99661804

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

2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 99661804) has the molecular formula C33H37ClFN5O3S and a molecular weight of 638.21 g/mol. Its IUPAC name is 2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 99661804
• Molecular Formula: C33H37ClFN5O3S
• Molecular Weight: 638.21 g/mol
• Exact Mass: 637.23
• IUPAC Name: 2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCN(c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C33H37ClFN5O3S/c1-2-22-43-29-14-8-26(9-15-29)36-31(41)23-30-32(42)40(28-10-4-24(34)5-11-28)33(44)39(30)17-3-16-37-18-20-38(21-19-37)27-12-6-25(35)7-13-27/h4-15,30H,2-3,16-23H2,1H3,(H,36,41)/t30-/m1/s1
• InChIKey: GJMZZOIHKBOMPD-SSEXGKCCSA-N
• XLogP: 5.81
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.21
LogP ≤ 5	5.81
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-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 99661804) is 2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCN(c3ccc(F)cc3)CC2)cc1.

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

The InChIKey is GJMZZOIHKBOMPD-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H37ClFN5O3S/c1-2-22-43-29-14-8-26(9-15-29)36-31(41)23-30-32(42)40(28-10-4-24(34)5-11-28)33(44)39(30)17-3-16-37-18-20-38(21-19-37)27-12-6-25(35)7-13-27/h4-15,30H,2-3,16-23H2,1H3,(H,36,41)/t30-/m1/s1.

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

2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 638.21 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(4-chlorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 99661804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).