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

C16H13FN2OS — CID 3970926

IUPAC2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C16H13FN2OS/c17-14-8-6-13(7-9-14)11-21-16-19-18-15(20-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyKORHCJSKNMDWDS-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.09
Rot. Bonds5

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

2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 3970926) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID3970926
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C16H13FN2OS/c17-14-8-6-13(7-9-14)11-21-16-19-18-15(20-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyKORHCJSKNMDWDS-UHFFFAOYSA-N
XLogP4.09
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 3970926) is 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is Fc1ccc(CSc2nnc(Cc3ccccc3)o2)cc1.
What is the InChIKey of 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is KORHCJSKNMDWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-14-8-6-13(7-9-14)11-21-16-19-18-15(20-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 300.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3970926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).