2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C21H21FN2O3S — CID 1134794

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C21H21FN2O3S/c1-21(2,3)15-6-10-17(11-7-15)26-12-19-23-24-20(27-19)28-13-18(25)14-4-8-16(22)9-5-14/h4-11H,12-13H2,1-3H3
InChIKeyXAGIJJVINDSUEJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.06
Rot. Bonds7

About 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 1134794) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID1134794
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C21H21FN2O3S/c1-21(2,3)15-6-10-17(11-7-15)26-12-19-23-24-20(27-19)28-13-18(25)14-4-8-16(22)9-5-14/h4-11H,12-13H2,1-3H3
InChIKeyXAGIJJVINDSUEJ-UHFFFAOYSA-N
XLogP5.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 1134794) is 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is XAGIJJVINDSUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-21(2,3)15-6-10-17(11-7-15)26-12-19-23-24-20(27-19)28-13-18(25)14-4-8-16(22)9-5-14/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 400.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 1134794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).