tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C13H16N2O4S — CID 78763965

IUPACtert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1occc1-c1nnc(SCC(=O)OC(C)(C)C)o1
InChIInChI=1S/C13H16N2O4S/c1-8-9(5-6-17-8)11-14-15-12(18-11)20-7-10(16)19-13(2,3)4/h5-6H,7H2,1-4H3
InChIKeyJDXJFBTXXHWMBB-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 78763965) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID78763965
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nametert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1occc1-c1nnc(SCC(=O)OC(C)(C)C)o1
InChIInChI=1S/C13H16N2O4S/c1-8-9(5-6-17-8)11-14-15-12(18-11)20-7-10(16)19-13(2,3)4/h5-6H,7H2,1-4H3
InChIKeyJDXJFBTXXHWMBB-UHFFFAOYSA-N
XLogP3.07
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
N-tert-butyl-2-[methyl-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 9404824
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112786034
1-(2,5-dimethylthiophen-3-yl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8944991
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3386629
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17467291
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9404917
N-cyclohexyl-N-methyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3651153
2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 138047116
2,2-dimethyl-N-[[5-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide
CID 8522061
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5030464
N-[4-(dimethylamino)phenyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7835320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 78763965) is tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1occc1-c1nnc(SCC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is JDXJFBTXXHWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8-9(5-6-17-8)11-14-15-12(18-11)20-7-10(16)19-13(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 296.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 78763965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).