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

C19H16F2N4OS — CID 16625429

IUPAC2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCc3nc4ccccc4n3C(F)F)o2)c1
InChIInChI=1S/C19H16F2N4OS/c1-11-7-12(2)9-13(8-11)17-23-24-19(26-17)27-10-16-22-14-5-3-4-6-15(14)25(16)18(20)21/h3-9,18H,10H2,1-2H3
InChIKeyZSEKDGJFDYRCOI-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.39
Rot. Bonds5

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

2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 16625429) has the molecular formula C19H16F2N4OS and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID16625429
Molecular FormulaC19H16F2N4OS
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCc3nc4ccccc4n3C(F)F)o2)c1
InChIInChI=1S/C19H16F2N4OS/c1-11-7-12(2)9-13(8-11)17-23-24-19(26-17)27-10-16-22-14-5-3-4-6-15(14)25(16)18(20)21/h3-9,18H,10H2,1-2H3
InChIKeyZSEKDGJFDYRCOI-UHFFFAOYSA-N
XLogP5.39
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole (CID 16625429) is 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole is Cc1cc(C)cc(-c2nnc(SCc3nc4ccccc4n3C(F)F)o2)c1.
What is the InChIKey of 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is ZSEKDGJFDYRCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4OS/c1-11-7-12(2)9-13(8-11)17-23-24-19(26-17)27-10-16-22-14-5-3-4-6-15(14)25(16)18(20)21/h3-9,18H,10H2,1-2H3.
What are the key properties of 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 386.43 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 16625429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).