3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole

C16H18F2N4OS — CID 37332293

IUPAC3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole
SMILESC[C@H](Sc1nc2ccccc2n1C(F)F)c1nc(C(C)(C)C)no1
InChIInChI=1S/C16H18F2N4OS/c1-9(12-20-13(21-23-12)16(2,3)4)24-15-19-10-7-5-6-8-11(10)22(15)14(17)18/h5-9,14H,1-4H3/t9-/m0/s1
InChIKeyJKBJUGMYKLPLKE-VIFPVBQESA-N
MW352.41 g/mol
LogP4.97
Rot. Bonds4

About 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole (PubChem CID 37332293) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole
PubChem CID37332293
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Name3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole
SMILESC[C@H](Sc1nc2ccccc2n1C(F)F)c1nc(C(C)(C)C)no1
InChIInChI=1S/C16H18F2N4OS/c1-9(12-20-13(21-23-12)16(2,3)4)24-15-19-10-7-5-6-8-11(10)22(15)14(17)18/h5-9,14H,1-4H3/t9-/m0/s1
InChIKeyJKBJUGMYKLPLKE-VIFPVBQESA-N
XLogP4.97
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 43062150
3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
CID 42885951
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 95382872
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 46634438
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 46634448
3-tert-butyl-5-[(1S)-1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole
CID 28697224
3-tert-butyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634386
3-tert-butyl-5-[(1R)-1-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 95304857
5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 46634440
3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 31530868
5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 55544989
N-(tert-butylcarbamoyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280153

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole (CID 37332293) is 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole is C[C@H](Sc1nc2ccccc2n1C(F)F)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole?
The InChIKey is JKBJUGMYKLPLKE-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-9(12-20-13(21-23-12)16(2,3)4)24-15-19-10-7-5-6-8-11(10)22(15)14(17)18/h5-9,14H,1-4H3/t9-/m0/s1.
What are the key properties of 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole has a molecular weight of 352.41 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 37332293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).