2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole

C18H22N4O3S — CID 31531635

IUPAC2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(S[C@H](C)c2nc(C(C)(C)C)no2)o1
InChIInChI=1S/C18H22N4O3S/c1-6-23-13-10-8-7-9-12(13)15-20-21-17(24-15)26-11(2)14-19-16(22-25-14)18(3,4)5/h7-11H,6H2,1-5H3/t11-/m1/s1
InChIKeyXCLFGBVIJIVHLY-LLVKDONJSA-N
MW374.47 g/mol
LogP4.67
Rot. Bonds6

About 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole

2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 31531635) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
PubChem CID31531635
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(S[C@H](C)c2nc(C(C)(C)C)no2)o1
InChIInChI=1S/C18H22N4O3S/c1-6-23-13-10-8-7-9-12(13)15-20-21-17(24-15)26-11(2)14-19-16(22-25-14)18(3,4)5/h7-11H,6H2,1-5H3/t11-/m1/s1
InChIKeyXCLFGBVIJIVHLY-LLVKDONJSA-N
XLogP4.67
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 46517080
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 46634485
2-(2-methoxyphenyl)-5-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 51259692
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
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 47080276
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 43027190
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 55368773
N-cyclohexyl-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78797629
2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 137303295
3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634427
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 46812712
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39534012

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (CID 31531635) is 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is CCOc1ccccc1-c1nnc(S[C@H](C)c2nc(C(C)(C)C)no2)o1.
What is the InChIKey of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is XCLFGBVIJIVHLY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-6-23-13-10-8-7-9-12(13)15-20-21-17(24-15)26-11(2)14-19-16(22-25-14)18(3,4)5/h7-11H,6H2,1-5H3/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 374.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 31531635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).