2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C26H31ClFN5O3S — CID 46504286

About 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 46504286) has the molecular formula C26H31ClFN5O3S and a molecular weight of 548.08 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 46504286
• Molecular Formula: C26H31ClFN5O3S
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(C)CC3)C2=S)cc1Cl
• InChI: InChI=1S/C26H31ClFN5O3S/c1-30-12-14-31(15-13-30)10-3-11-32-22(17-24(34)29-19-6-4-18(28)5-7-19)25(35)33(26(32)37)20-8-9-23(36-2)21(27)16-20/h4-9,16,22H,3,10-15,17H2,1-2H3,(H,29,34)
• InChIKey: LVLTZWBKXAUPPN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	3.46
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-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 46504286) is 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(C)CC3)C2=S)cc1Cl.

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

The InChIKey is LVLTZWBKXAUPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3S/c1-30-12-14-31(15-13-30)10-3-11-32-22(17-24(34)29-19-6-4-18(28)5-7-19)25(35)33(26(32)37)20-8-9-23(36-2)21(27)16-20/h4-9,16,22H,3,10-15,17H2,1-2H3,(H,29,34).

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

2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 548.08 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46504286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).