3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole

C22H19FN2O4S — CID 46329481

IUPAC3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2noc(-c3ccc(CSCc4ccccc4F)o3)n2)c1
InChIInChI=1S/C22H19FN2O4S/c1-26-17-9-15(10-18(11-17)27-2)21-24-22(29-25-21)20-8-7-16(28-20)13-30-12-14-5-3-4-6-19(14)23/h3-11H,12-13H2,1-2H3
InChIKeyYSQCYTSHXJDZEY-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.59
Rot. Bonds8

About 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole

3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 46329481) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole
PubChem CID46329481
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2noc(-c3ccc(CSCc4ccccc4F)o3)n2)c1
InChIInChI=1S/C22H19FN2O4S/c1-26-17-9-15(10-18(11-17)27-2)21-24-22(29-25-21)20-8-7-16(28-20)13-30-12-14-5-3-4-6-19(14)23/h3-11H,12-13H2,1-2H3
InChIKeyYSQCYTSHXJDZEY-UHFFFAOYSA-N
XLogP5.59
TPSA70.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole (CID 46329481) is 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole is COc1cc(OC)cc(-c2noc(-c3ccc(CSCc4ccccc4F)o3)n2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is YSQCYTSHXJDZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-26-17-9-15(10-18(11-17)27-2)21-24-22(29-25-21)20-8-7-16(28-20)13-30-12-14-5-3-4-6-19(14)23/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole?
3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 426.47 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-5-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 46329481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).