5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione

C18H19N3O4S — CID 56696877

IUPAC5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(NCn2nc(-c3ccc(OC)c(OC)c3)oc2=S)cc1
InChIInChI=1S/C18H19N3O4S/c1-22-14-7-5-13(6-8-14)19-11-21-18(26)25-17(20-21)12-4-9-15(23-2)16(10-12)24-3/h4-10,19H,11H2,1-3H3
InChIKeyLCZIKEFOBJXNRJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.97
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione

5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 56696877) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID56696877
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(NCn2nc(-c3ccc(OC)c(OC)c3)oc2=S)cc1
InChIInChI=1S/C18H19N3O4S/c1-22-14-7-5-13(6-8-14)19-11-21-18(26)25-17(20-21)12-4-9-15(23-2)16(10-12)24-3/h4-10,19H,11H2,1-3H3
InChIKeyLCZIKEFOBJXNRJ-UHFFFAOYSA-N
XLogP3.97
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 135585521
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899
N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9280916
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 12929477
3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
CID 139228041
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 55351955
3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139
3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 7480196
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9285671
3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
CID 139228039
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 55430163

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione (CID 56696877) is 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(NCn2nc(-c3ccc(OC)c(OC)c3)oc2=S)cc1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is LCZIKEFOBJXNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-22-14-7-5-13(6-8-14)19-11-21-18(26)25-17(20-21)12-4-9-15(23-2)16(10-12)24-3/h4-10,19H,11H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione?
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 373.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 56696877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).