5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one

C13H14N4O3S — CID 71969957

IUPAC5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1nn(Cc2nc(-c3cccs3)no2)c(=O)o1
InChIInChI=1S/C13H14N4O3S/c1-13(2,3)11-15-17(12(18)19-11)7-9-14-10(16-20-9)8-5-4-6-21-8/h4-6H,7H2,1-3H3
InChIKeyYCCXVMDRCJAYBS-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.29
Rot. Bonds3

About 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one

5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 71969957) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID71969957
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1nn(Cc2nc(-c3cccs3)no2)c(=O)o1
InChIInChI=1S/C13H14N4O3S/c1-13(2,3)11-15-17(12(18)19-11)7-9-14-10(16-20-9)8-5-4-6-21-8/h4-6H,7H2,1-3H3
InChIKeyYCCXVMDRCJAYBS-UHFFFAOYSA-N
XLogP2.29
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
CID 9380342
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 34773490
3-pyrimidin-2-yl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 60613932
3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 9291181
ethyl 1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]tetrazole-5-carboxylate
CID 79309077
1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione
CID 167997716
2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
CID 62820836
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidin-2-one
CID 28737412
5-[[2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55627333
3-propan-2-yl-5-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 43048660
5-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51924350

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one (CID 71969957) is 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one is CC(C)(C)c1nn(Cc2nc(-c3cccs3)no2)c(=O)o1.
What is the InChIKey of 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is YCCXVMDRCJAYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-13(2,3)11-15-17(12(18)19-11)7-9-14-10(16-20-9)8-5-4-6-21-8/h4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one?
5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 306.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 71969957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).