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

C19H23N3O3S — CID 11925117

IUPAC3-[[(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
SMILESS=c1oc(-c2ccc3c(c2)OCO3)nn1CN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H23N3O3S/c26-19-22(11-21-9-3-5-13-4-1-2-6-15(13)21)20-18(25-19)14-7-8-16-17(10-14)24-12-23-16/h7-8,10,13,15H,1-6,9,11-12H2/t13-,15+/m1/s1
InChIKeyFJTGQVUANCVLMG-HIFRSBDPSA-N
MW373.48 g/mol
LogP4.21
Rot. Bonds3

About 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

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 (PubChem CID 11925117) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID11925117
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name3-[[(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
SMILESS=c1oc(-c2ccc3c(c2)OCO3)nn1CN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H23N3O3S/c26-19-22(11-21-9-3-5-13-4-1-2-6-15(13)21)20-18(25-19)14-7-8-16-17(10-14)24-12-23-16/h7-8,10,13,15H,1-6,9,11-12H2/t13-,15+/m1/s1
InChIKeyFJTGQVUANCVLMG-HIFRSBDPSA-N
XLogP4.21
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 100882434
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 100882879
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
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
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 11936731
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 9119508
[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
5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 2635943
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)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is S=c1oc(-c2ccc3c(c2)OCO3)nn1CN1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is FJTGQVUANCVLMG-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H23N3O3S/c26-19-22(11-21-9-3-5-13-4-1-2-6-15(13)21)20-18(25-19)14-7-8-16-17(10-14)24-12-23-16/h7-8,10,13,15H,1-6,9,11-12H2/t13-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 373.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11925117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).