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

C20H17FN4O3S — CID 46516289

IUPAC2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3nc(-c4ccc(C)c(F)c4)no3)o2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-11-4-5-14(10-16(11)21)17-22-18(28-25-17)12(2)29-20-24-23-19(27-20)13-6-8-15(26-3)9-7-13/h4-10,12H,1-3H3
InChIKeyULAUTMOUZZAXCE-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.10
Rot. Bonds6

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

2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 46516289) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID46516289
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3nc(-c4ccc(C)c(F)c4)no3)o2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-11-4-5-14(10-16(11)21)17-22-18(28-25-17)12(2)29-20-24-23-19(27-20)13-6-8-15(26-3)9-7-13/h4-10,12H,1-3H3
InChIKeyULAUTMOUZZAXCE-UHFFFAOYSA-N
XLogP5.10
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 46517080
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
2-(2-methoxyphenyl)-5-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 51259692
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330
2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55390132
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
CID 97221137
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
3-(3-fluoro-4-methylphenyl)-5-[1-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 46516626
2-(furan-2-yl)-5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 42886296
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 46516289) is 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SC(C)c3nc(-c4ccc(C)c(F)c4)no3)o2)cc1.
What is the InChIKey of 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is ULAUTMOUZZAXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-11-4-5-14(10-16(11)21)17-22-18(28-25-17)12(2)29-20-24-23-19(27-20)13-6-8-15(26-3)9-7-13/h4-10,12H,1-3H3.
What are the key properties of 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 412.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46516289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).