2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

C20H26N4O2S — CID 46634485

IUPAC2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C20H26N4O2S/c1-12(15-21-17(24-26-15)20(5,6)7)27-18-23-22-16(25-18)13-8-10-14(11-9-13)19(2,3)4/h8-12H,1-7H3
InChIKeyHNUIYNCWZQOGAG-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.57
Rot. Bonds4

About 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (PubChem CID 46634485) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
PubChem CID46634485
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C20H26N4O2S/c1-12(15-21-17(24-26-15)20(5,6)7)27-18-23-22-16(25-18)13-8-10-14(11-9-13)19(2,3)4/h8-12H,1-7H3
InChIKeyHNUIYNCWZQOGAG-UHFFFAOYSA-N
XLogP5.57
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 31531635
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 43052842
3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42943634
3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
CID 55552302
N,N-diethyl-4-[5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
CID 60546957
3-tert-butyl-5-[1-[[5-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55578416
5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 55544989
3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
CID 42885951
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-carbamoylpropanamide
CID 7562807
(2S)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-carbamoylpropanamide
CID 7562806
2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46516289

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (CID 46634485) is 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The InChIKey is HNUIYNCWZQOGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-12(15-21-17(24-26-15)20(5,6)7)27-18-23-22-16(25-18)13-8-10-14(11-9-13)19(2,3)4/h8-12H,1-7H3.
What are the key properties of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole has a molecular weight of 386.52 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46634485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).