3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione

C21H24N3O4S+ — CID 7480196

IUPAC3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(C[NH+]3CCc4cc(OC)c(OC)cc4C3)c(=S)o2)cc1
InChIInChI=1S/C21H23N3O4S/c1-25-17-6-4-14(5-7-17)20-22-24(21(29)28-20)13-23-9-8-15-10-18(26-2)19(27-3)11-16(15)12-23/h4-7,10-11H,8-9,12-13H2,1-3H3/p+1
InChIKeyLUQKMPHKKWQHQV-UHFFFAOYSA-O
MW414.51 g/mol
LogP2.50
Rot. Bonds6

About 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione

3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 7480196) has the molecular formula C21H24N3O4S+ and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID7480196
Molecular FormulaC21H24N3O4S+
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(C[NH+]3CCc4cc(OC)c(OC)cc4C3)c(=S)o2)cc1
InChIInChI=1S/C21H23N3O4S/c1-25-17-6-4-14(5-7-17)20-22-24(21(29)28-20)13-23-9-8-15-10-18(26-2)19(27-3)11-16(15)12-23/h4-7,10-11H,8-9,12-13H2,1-3H3/p+1
InChIKeyLUQKMPHKKWQHQV-UHFFFAOYSA-O
XLogP2.50
TPSA63.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione with MolForge

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Related Compounds

5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344
5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 7832516
5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 2635943
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7446326
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 55351955
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9236596
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 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) is 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(C[NH+]3CCc4cc(OC)c(OC)cc4C3)c(=S)o2)cc1.
What is the InChIKey of 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is LUQKMPHKKWQHQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O4S/c1-25-17-6-4-14(5-7-17)20-22-24(21(29)28-20)13-23-9-8-15-10-18(26-2)19(27-3)11-16(15)12-23/h4-7,10-11H,8-9,12-13H2,1-3H3/p+1.
What are the key properties of 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 414.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 7480196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).