2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole

C21H19FN4O3S — CID 46517080

IUPAC2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(SC(C)c2nc(-c3ccc(C)c(F)c3)no2)o1
InChIInChI=1S/C21H19FN4O3S/c1-4-27-17-8-6-5-7-15(17)20-24-25-21(28-20)30-13(3)19-23-18(26-29-19)14-10-9-12(2)16(22)11-14/h5-11,13H,4H2,1-3H3
InChIKeyLCRVHRAZKIOGKY-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.49
Rot. Bonds7

About 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole

2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 46517080) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID46517080
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(SC(C)c2nc(-c3ccc(C)c(F)c3)no2)o1
InChIInChI=1S/C21H19FN4O3S/c1-4-27-17-8-6-5-7-15(17)20-24-25-21(28-20)30-13(3)19-23-18(26-29-19)14-10-9-12(2)16(22)11-14/h5-11,13H,4H2,1-3H3
InChIKeyLCRVHRAZKIOGKY-UHFFFAOYSA-N
XLogP5.49
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46516289
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 31531635
2-(2-methoxyphenyl)-5-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 51259692
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 55368773
5-(2-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 19658008
(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
CID 97221137
5-(2-ethoxyphenyl)-3-[2-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazole
CID 146297070
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 43027190
3-(3-fluoro-4-methylphenyl)-5-[1-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 46516626

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole (CID 46517080) is 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole is CCOc1ccccc1-c1nnc(SC(C)c2nc(-c3ccc(C)c(F)c3)no2)o1.
What is the InChIKey of 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is LCRVHRAZKIOGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-4-27-17-8-6-5-7-15(17)20-24-25-21(28-20)30-13(3)19-23-18(26-29-19)14-10-9-12(2)16(22)11-14/h5-11,13H,4H2,1-3H3.
What are the key properties of 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole?
2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 426.47 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).