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

C22H17FN2OS — CID 19060720

IUPAC2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1
InChIInChI=1S/C22H17FN2OS/c23-19-13-11-16(12-14-19)15-27-22-25-24-21(26-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20H,15H2
InChIKeyQWWBYVVVYFKZNY-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.68
Rot. Bonds6

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

2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 19060720) has the molecular formula C22H17FN2OS and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID19060720
Molecular FormulaC22H17FN2OS
Molecular Weight376.46 g/mol
Exact Mass376.10
IUPAC Name2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1
InChIInChI=1S/C22H17FN2OS/c23-19-13-11-16(12-14-19)15-27-22-25-24-21(26-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20H,15H2
InChIKeyQWWBYVVVYFKZNY-UHFFFAOYSA-N
XLogP5.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807
2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060730
2-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 859809
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3802690
2-[(4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215197
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 3739605
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
2-benzylsulfanyl-5-[(2R)-2-(4-fluorophenyl)-2-(furan-2-yl)ethyl]-1,3,4-oxadiazole
CID 42582235

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 19060720) is 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is Fc1ccc(CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1.
What is the InChIKey of 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is QWWBYVVVYFKZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2OS/c23-19-13-11-16(12-14-19)15-27-22-25-24-21(26-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20H,15H2.
What are the key properties of 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 376.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19060720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).