2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole

C17H15FN2O3S — CID 862360

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1cccc(OCc2nnc(SCc3ccc(F)cc3)o2)c1
InChIInChI=1S/C17H15FN2O3S/c1-21-14-3-2-4-15(9-14)22-10-16-19-20-17(23-16)24-11-12-5-7-13(18)8-6-12/h2-9H,10-11H2,1H3
InChIKeyQPEKKKNSROENRN-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.09
Rot. Bonds7

About 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole

2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 862360) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID862360
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1cccc(OCc2nnc(SCc3ccc(F)cc3)o2)c1
InChIInChI=1S/C17H15FN2O3S/c1-21-14-3-2-4-15(9-14)22-10-16-19-20-17(23-16)24-11-12-5-7-13(18)8-6-12/h2-9H,10-11H2,1H3
InChIKeyQPEKKKNSROENRN-UHFFFAOYSA-N
XLogP4.09
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole (CID 862360) is 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole is COc1cccc(OCc2nnc(SCc3ccc(F)cc3)o2)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is QPEKKKNSROENRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-21-14-3-2-4-15(9-14)22-10-16-19-20-17(23-16)24-11-12-5-7-13(18)8-6-12/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole?
2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 346.38 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 862360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).