2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole

C20H17FN4O3S — CID 8913952

IUPAC2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
SMILESCCOc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4ccc(F)cc4)o3)o2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-3-26-16-10-6-14(7-11-16)19-24-25-20(28-19)29-12(2)17-22-23-18(27-17)13-4-8-15(21)9-5-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyJWDBSMUHEMGEJI-LBPRGKRZSA-N
MW412.45 g/mol
LogP5.18
Rot. Bonds7

About 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole

2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole (PubChem CID 8913952) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
PubChem CID8913952
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
SMILESCCOc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4ccc(F)cc4)o3)o2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-3-26-16-10-6-14(7-11-16)19-24-25-20(28-19)29-12(2)17-22-23-18(27-17)13-4-8-15(21)9-5-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyJWDBSMUHEMGEJI-LBPRGKRZSA-N
XLogP5.18
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethoxyphenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 47073142
2-(4-fluorophenyl)-5-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7628166
2-(4-ethoxyphenyl)-5-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7734454
2-[(4-methylphenoxy)methyl]-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55602706
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
2-[1-(4-fluorophenyl)sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 18201977
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 38843324
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926
ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate
CID 7661122
2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55390858
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole (CID 8913952) is 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole is CCOc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4ccc(F)cc4)o3)o2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is JWDBSMUHEMGEJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-3-26-16-10-6-14(7-11-16)19-24-25-20(28-19)29-12(2)17-22-23-18(27-17)13-4-8-15(21)9-5-13/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole?
2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 412.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 8913952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).