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

C21H22N2O3S — CID 3652635

IUPAC1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)15-11-9-14(10-12-15)17(24)13-27-20-23-22-19(26-20)16-7-5-6-8-18(16)25-4/h5-12H,13H2,1-4H3
InChIKeyNUNRJGKCGFBRGM-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.02
Rot. Bonds6

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

1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 3652635) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID3652635
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)15-11-9-14(10-12-15)17(24)13-27-20-23-22-19(26-20)16-7-5-6-8-18(16)25-4/h5-12H,13H2,1-4H3
InChIKeyNUNRJGKCGFBRGM-UHFFFAOYSA-N
XLogP5.02
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9484090
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18192530
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 866853
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3620914
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484094
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 7661411
4-tert-butyl-N-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 7683145
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4543473
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4274089
dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4263503
1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6490166

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 3652635) is 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccccc1-c1nnc(SCC(=O)c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NUNRJGKCGFBRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-21(2,3)15-11-9-14(10-12-15)17(24)13-27-20-23-22-19(26-20)16-7-5-6-8-18(16)25-4/h5-12H,13H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 382.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 3652635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).