2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole

C21H17FN2O2S — CID 42582235

IUPAC2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole
SMILESFc1ccc([C@@H](Cc2nnc(SCc3ccccc3)o2)c2ccco2)cc1
InChIInChI=1S/C21H17FN2O2S/c22-17-10-8-16(9-11-17)18(19-7-4-12-25-19)13-20-23-24-21(26-20)27-14-15-5-2-1-3-6-15/h1-12,18H,13-14H2/t18-/m1/s1
InChIKeyYLJKXUMFWROONY-GOSISDBHSA-N
MW380.44 g/mol
LogP5.47
Rot. Bonds7

About 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole

2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 42582235) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole
PubChem CID42582235
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole
SMILESFc1ccc([C@@H](Cc2nnc(SCc3ccccc3)o2)c2ccco2)cc1
InChIInChI=1S/C21H17FN2O2S/c22-17-10-8-16(9-11-17)18(19-7-4-12-25-19)13-20-23-24-21(26-20)27-14-15-5-2-1-3-6-15/h1-12,18H,13-14H2/t18-/m1/s1
InChIKeyYLJKXUMFWROONY-GOSISDBHSA-N
XLogP5.47
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole (CID 42582235) is 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole is Fc1ccc([C@@H](Cc2nnc(SCc3ccccc3)o2)c2ccco2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is YLJKXUMFWROONY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-17-10-8-16(9-11-17)18(19-7-4-12-25-19)13-20-23-24-21(26-20)27-14-15-5-2-1-3-6-15/h1-12,18H,13-14H2/t18-/m1/s1.
What are the key properties of 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 380.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 42582235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).