2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole

C25H19F3N4OS — CID 68664679

IUPAC2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
SMILESCSc1ccc(-n2cnc3ccc(-c4nnc(CCc5cccc(C(F)(F)F)c5)o4)cc32)cc1
InChIInChI=1S/C25H19F3N4OS/c1-34-20-9-7-19(8-10-20)32-15-29-21-11-6-17(14-22(21)32)24-31-30-23(33-24)12-5-16-3-2-4-18(13-16)25(26,27)28/h2-4,6-11,13-15H,5,12H2,1H3
InChIKeyWEKPXQSGCMAUKS-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.60
Rot. Bonds6

About 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole

2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole (PubChem CID 68664679) has the molecular formula C25H19F3N4OS and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
PubChem CID68664679
Molecular FormulaC25H19F3N4OS
Molecular Weight480.52 g/mol
Exact Mass480.12
IUPAC Name2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
SMILESCSc1ccc(-n2cnc3ccc(-c4nnc(CCc5cccc(C(F)(F)F)c5)o4)cc32)cc1
InChIInChI=1S/C25H19F3N4OS/c1-34-20-9-7-19(8-10-20)32-15-29-21-11-6-17(14-22(21)32)24-31-30-23(33-24)12-5-16-3-2-4-18(13-16)25(26,27)28/h2-4,6-11,13-15H,5,12H2,1H3
InChIKeyWEKPXQSGCMAUKS-UHFFFAOYSA-N
XLogP6.60
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole (CID 68664679) is 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole is CSc1ccc(-n2cnc3ccc(-c4nnc(CCc5cccc(C(F)(F)F)c5)o4)cc32)cc1.
What is the InChIKey of 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole?
The InChIKey is WEKPXQSGCMAUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4OS/c1-34-20-9-7-19(8-10-20)32-15-29-21-11-6-17(14-22(21)32)24-31-30-23(33-24)12-5-16-3-2-4-18(13-16)25(26,27)28/h2-4,6-11,13-15H,5,12H2,1H3.
What are the key properties of 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole?
2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole has a molecular weight of 480.52 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 68664679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).