[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H20FN3O3S2 — CID 7971342

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(NC2CCCCC2)s1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3S2/c19-13-8-6-12(7-9-13)15(23)10-25-16(24)11-26-18-22-21-17(27-18)20-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,20,21)
InChIKeyWKJPECAXELPFSS-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.94
Rot. Bonds8

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7971342) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7971342
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(NC2CCCCC2)s1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3S2/c19-13-8-6-12(7-9-13)15(23)10-25-16(24)11-26-18-22-21-17(27-18)20-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,20,21)
InChIKeyWKJPECAXELPFSS-UHFFFAOYSA-N
XLogP3.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674759
(4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485715
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485725
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2502167
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485834
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 8674753
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485726
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485778
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 36540463
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7971313
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 2110312

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7971342) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(NC2CCCCC2)s1)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is WKJPECAXELPFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c19-13-8-6-12(7-9-13)15(23)10-25-16(24)11-26-18-22-21-17(27-18)20-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,20,21).
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 409.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7971342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).