3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione

C19H21N3O2S — CID 9242244

IUPAC3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccc(-c2nn(CN(C)Cc3ccccc3)c(=S)o2)cc1
InChIInChI=1S/C19H21N3O2S/c1-3-23-17-11-9-16(10-12-17)18-20-22(19(25)24-18)14-21(2)13-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3
InChIKeyZUALWXMCGDOQGT-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.36
Rot. Bonds7

About 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione

3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 9242244) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID9242244
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccc(-c2nn(CN(C)Cc3ccccc3)c(=S)o2)cc1
InChIInChI=1S/C19H21N3O2S/c1-3-23-17-11-9-16(10-12-17)18-20-22(19(25)24-18)14-21(2)13-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3
InChIKeyZUALWXMCGDOQGT-UHFFFAOYSA-N
XLogP4.36
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9282579
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 7832516
3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18149947
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
CID 2375552
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 55430163
5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 9242244) is 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione is CCOc1ccc(-c2nn(CN(C)Cc3ccccc3)c(=S)o2)cc1.
What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is ZUALWXMCGDOQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-23-17-11-9-16(10-12-17)18-20-22(19(25)24-18)14-21(2)13-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 355.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9242244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).