2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole

C20H18F2N4OS — CID 46560835

IUPAC2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SC(C)c3nc4ccccc4n3C(F)F)o2)c1
InChIInChI=1S/C20H18F2N4OS/c1-11-8-12(2)10-14(9-11)18-24-25-20(27-18)28-13(3)17-23-15-6-4-5-7-16(15)26(17)19(21)22/h4-10,13,19H,1-3H3
InChIKeyIMEGARNACMMHOI-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.95
Rot. Bonds5

About 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole

2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 46560835) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID46560835
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SC(C)c3nc4ccccc4n3C(F)F)o2)c1
InChIInChI=1S/C20H18F2N4OS/c1-11-8-12(2)10-14(9-11)18-24-25-20(27-18)28-13(3)17-23-15-6-4-5-7-16(15)26(17)19(21)22/h4-10,13,19H,1-3H3
InChIKeyIMEGARNACMMHOI-UHFFFAOYSA-N
XLogP5.95
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole (CID 46560835) is 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole is Cc1cc(C)cc(-c2nnc(SC(C)c3nc4ccccc4n3C(F)F)o2)c1.
What is the InChIKey of 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is IMEGARNACMMHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-11-8-12(2)10-14(9-11)18-24-25-20(27-18)28-13(3)17-23-15-6-4-5-7-16(15)26(17)19(21)22/h4-10,13,19H,1-3H3.
What are the key properties of 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 400.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).