5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione

C19H18N3O3S+ — CID 2635943

IUPAC5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc3c(c2)OCO3)nn1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O3S/c26-19-22(11-21-8-7-13-3-1-2-4-15(13)10-21)20-18(25-19)14-5-6-16-17(9-14)24-12-23-16/h1-6,9H,7-8,10-12H2/p+1
InChIKeyQLQQROAXHYMPKS-UHFFFAOYSA-O
MW368.44 g/mol
LogP2.20
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione

5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 2635943) has the molecular formula C19H18N3O3S+ and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID2635943
Molecular FormulaC19H18N3O3S+
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc3c(c2)OCO3)nn1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O3S/c26-19-22(11-21-8-7-13-3-1-2-4-15(13)10-21)20-18(25-19)14-5-6-16-17(9-14)24-12-23-16/h1-6,9H,7-8,10-12H2/p+1
InChIKeyQLQQROAXHYMPKS-UHFFFAOYSA-O
XLogP2.20
TPSA53.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thione
CID 11925117
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878
5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280243
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 2108689
N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861463
[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9171738
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 7024953
3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 2393424
5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 43063656

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 2635943) is 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccc3c(c2)OCO3)nn1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is QLQQROAXHYMPKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N3O3S/c26-19-22(11-21-8-7-13-3-1-2-4-15(13)10-21)20-18(25-19)14-5-6-16-17(9-14)24-12-23-16/h1-6,9H,7-8,10-12H2/p+1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 368.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2635943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).