2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

C20H17FN4O2S — CID 8522890

IUPAC2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(CSc3nnc(-c4ccccc4F)o3)n2)cc1
InChIInChI=1S/C20H17FN4O2S/c1-12(2)13-7-9-14(10-8-13)18-22-17(27-25-18)11-28-20-24-23-19(26-20)15-5-3-4-6-16(15)21/h3-10,12H,11H2,1-2H3
InChIKeyXGDRCGJQBVFFBB-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.34
Rot. Bonds6

About 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 8522890) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID8522890
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(CSc3nnc(-c4ccccc4F)o3)n2)cc1
InChIInChI=1S/C20H17FN4O2S/c1-12(2)13-7-9-14(10-8-13)18-22-17(27-25-18)11-28-20-24-23-19(26-20)15-5-3-4-6-16(15)21/h3-10,12H,11H2,1-2H3
InChIKeyXGDRCGJQBVFFBB-UHFFFAOYSA-N
XLogP5.34
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 8522043
2-(2-methylphenyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8889827
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 41074381
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135687408
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 18138266
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 31407605
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526015
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 8913938
2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290391
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 859809

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 8522890) is 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is CC(C)c1ccc(-c2noc(CSc3nnc(-c4ccccc4F)o3)n2)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is XGDRCGJQBVFFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-12(2)13-7-9-14(10-8-13)18-22-17(27-25-18)11-28-20-24-23-19(26-20)15-5-3-4-6-16(15)21/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 396.45 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8522890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).