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

C25H29ClFN5O2S — CID 46504296

IUPAC2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C25H29ClFN5O2S/c1-29-13-15-30(16-14-29)11-2-12-31-22(17-23(33)28-20-7-5-19(27)6-8-20)24(34)32(25(31)35)21-9-3-18(26)4-10-21/h3-10,22H,2,11-17H2,1H3,(H,28,33)
InChIKeyGYFANPJAPHJFOD-UHFFFAOYSA-N
MW518.06 g/mol
LogP3.45
Rot. Bonds8

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

2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 46504296) has the molecular formula C25H29ClFN5O2S and a molecular weight of 518.06 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID46504296
Molecular FormulaC25H29ClFN5O2S
Molecular Weight518.06 g/mol
Exact Mass517.17
IUPAC Name2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C25H29ClFN5O2S/c1-29-13-15-30(16-14-29)11-2-12-31-22(17-23(33)28-20-7-5-19(27)6-8-20)24(34)32(25(31)35)21-9-3-18(26)4-10-21/h3-10,22H,2,11-17H2,1H3,(H,28,33)
InChIKeyGYFANPJAPHJFOD-UHFFFAOYSA-N
XLogP3.45
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 53.45
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-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 46504296) is 2-[1-(4-chlorophenyl)-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-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is CN1CCN(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-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is GYFANPJAPHJFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O2S/c1-29-13-15-30(16-14-29)11-2-12-31-22(17-23(33)28-20-7-5-19(27)6-8-20)24(34)32(25(31)35)21-9-3-18(26)4-10-21/h3-10,22H,2,11-17H2,1H3,(H,28,33).
What are the key properties of 2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[1-(4-chlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 518.06 g/mol, XLogP of 3.45, 8 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-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46504296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).