2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C21H22FN3O2S — CID 7025975

IUPAC2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(CCc2ccccc2)C1=S
InChIInChI=1S/C21H22FN3O2S/c1-2-24-20(27)18(14-19(26)23-17-10-8-16(22)9-11-17)25(21(24)28)13-12-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyARERQMHLPAMGBF-SFHVURJKSA-N
MW399.49 g/mol
LogP3.21
Rot. Bonds7

About 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 7025975) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID7025975
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(CCc2ccccc2)C1=S
InChIInChI=1S/C21H22FN3O2S/c1-2-24-20(27)18(14-19(26)23-17-10-8-16(22)9-11-17)25(21(24)28)13-12-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyARERQMHLPAMGBF-SFHVURJKSA-N
XLogP3.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4012319
N-(4-fluorophenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2892610
2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 2950543
2-[1-ethyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4669968
2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3288725
2-[(4S)-1-benzyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 29010399
methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40971822
ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001876
ethyl 4-[(4R)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001877
N-(4-fluorophenyl)-2-[(4S)-3-(furan-2-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 42559181
2-(3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)-N-(4-fluorophenyl)acetamide
CID 2892579
2-[5-oxo-1-(2-phenylethyl)-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 5107080

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 7025975) is 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(CCc2ccccc2)C1=S.
What is the InChIKey of 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is ARERQMHLPAMGBF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-2-24-20(27)18(14-19(26)23-17-10-8-16(22)9-11-17)25(21(24)28)13-12-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 399.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 7025975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).