2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C20H17F3N4OS — CID 46787832

IUPAC2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H17F3N4OS/c1-2-10-27-16-11-14(20(21,22)23)8-9-15(16)24-19(27)29-12-17-25-26-18(28-17)13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3
InChIKeyPCDLWMCCARFYJI-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.81
Rot. Bonds6

About 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 46787832) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID46787832
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H17F3N4OS/c1-2-10-27-16-11-14(20(21,22)23)8-9-15(16)24-19(27)29-12-17-25-26-18(28-17)13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3
InChIKeyPCDLWMCCARFYJI-UHFFFAOYSA-N
XLogP5.81
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 46787832) is 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is CCCn1c(SCc2nnc(-c3ccccc3)o2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is PCDLWMCCARFYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c1-2-10-27-16-11-14(20(21,22)23)8-9-15(16)24-19(27)29-12-17-25-26-18(28-17)13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3.
What are the key properties of 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 418.44 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46787832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).