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

C26H32FN5O3S — CID 92654396

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

2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 92654396) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 92654396
• Molecular Formula: C26H32FN5O3S
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.22
• IUPAC Name: 2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C26H32FN5O3S/c1-29-14-16-30(17-15-29)12-3-13-31-23(18-24(33)28-20-6-10-22(35-2)11-7-20)25(34)32(26(31)36)21-8-4-19(27)5-9-21/h4-11,23H,3,12-18H2,1-2H3,(H,28,33)/t23-/m0/s1
• InChIKey: OWYZHZVPZBXBSP-QHCPKHFHSA-N
• XLogP: 2.80
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.80
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)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 92654396) is 2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCN(C)CC2)cc1.

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

The InChIKey is OWYZHZVPZBXBSP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-29-14-16-30(17-15-29)12-3-13-31-23(18-24(33)28-20-6-10-22(35-2)11-7-20)25(34)32(26(31)36)21-8-4-19(27)5-9-21/h4-11,23H,3,12-18H2,1-2H3,(H,28,33)/t23-/m0/s1.

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

2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 513.64 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 92654396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).