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

C26H31ClFN5O2S — CID 46504305

IUPAC2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C26H31ClFN5O2S/c1-2-30-14-16-31(17-15-30)12-3-13-32-23(18-24(34)29-21-8-6-20(28)7-9-21)25(35)33(26(32)36)22-10-4-19(27)5-11-22/h4-11,23H,2-3,12-18H2,1H3,(H,29,34)
InChIKeyLZFGVOWCWMYWFH-UHFFFAOYSA-N
MW532.09 g/mol
LogP3.84
Rot. Bonds9

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

2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 46504305) has the molecular formula C26H31ClFN5O2S and a molecular weight of 532.09 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID46504305
Molecular FormulaC26H31ClFN5O2S
Molecular Weight532.09 g/mol
Exact Mass531.19
IUPAC Name2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C26H31ClFN5O2S/c1-2-30-14-16-31(17-15-30)12-3-13-32-23(18-24(34)29-21-8-6-20(28)7-9-21)25(35)33(26(32)36)22-10-4-19(27)5-11-22/h4-11,23H,2-3,12-18H2,1H3,(H,29,34)
InChIKeyLZFGVOWCWMYWFH-UHFFFAOYSA-N
XLogP3.84
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.09
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 46504305) is 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is CCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is LZFGVOWCWMYWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O2S/c1-2-30-14-16-31(17-15-30)12-3-13-32-23(18-24(34)29-21-8-6-20(28)7-9-21)25(35)33(26(32)36)22-10-4-19(27)5-11-22/h4-11,23H,2-3,12-18H2,1H3,(H,29,34).
What are the key properties of 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 532.09 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46504305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).