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

C20H26N2O3S — CID 3131042

IUPACcyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1
InChIInChI=1S/C20H26N2O3S/c1-20(2,3)15-11-9-14(10-12-15)18-21-22-19(25-18)26-13-17(23)24-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3
InChIKeyHJFMHBSOEMYCEK-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.00
Rot. Bonds5

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

cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 3131042) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID3131042
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namecyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1
InChIInChI=1S/C20H26N2O3S/c1-20(2,3)15-11-9-14(10-12-15)18-21-22-19(25-18)26-13-17(23)24-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3
InChIKeyHJFMHBSOEMYCEK-UHFFFAOYSA-N
XLogP5.00
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7562747
1-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 78706857
cyclohexyl 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859802
1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7562680
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801816
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155800
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78503430
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 3147952
(2S)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7562787
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7562760
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7562672

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 3131042) is cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CC(C)(C)c1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1.
What is the InChIKey of cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HJFMHBSOEMYCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-20(2,3)15-11-9-14(10-12-15)18-21-22-19(25-18)26-13-17(23)24-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3.
What are the key properties of cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 374.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3131042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).