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

C18H22ClN3OS — CID 100882434

IUPAC3-[[(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
SMILESS=c1oc(-c2ccccc2Cl)nn1CN1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H22ClN3OS/c19-15-9-3-2-8-14(15)17-20-22(18(24)23-17)12-21-11-5-7-13-6-1-4-10-16(13)21/h2-3,8-9,13,16H,1,4-7,10-12H2/t13-,16+/m0/s1
InChIKeyJVLNHMIJCWXZMX-XJKSGUPXSA-N
MW363.91 g/mol
LogP5.14
Rot. Bonds3

About 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

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 (PubChem CID 100882434) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID100882434
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name3-[[(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
SMILESS=c1oc(-c2ccccc2Cl)nn1CN1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H22ClN3OS/c19-15-9-3-2-8-14(15)17-20-22(18(24)23-17)12-21-11-5-7-13-6-1-4-10-16(13)21/h2-3,8-9,13,16H,1,4-7,10-12H2/t13-,16+/m0/s1
InChIKeyJVLNHMIJCWXZMX-XJKSGUPXSA-N
XLogP5.14
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.91
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 11925316
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
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-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 7298046
N-[1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]propane-1-sulfonamide
CID 55861339
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 11925101
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-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244785
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11925226
3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 3104625
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is S=c1oc(-c2ccccc2Cl)nn1CN1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 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?
The InChIKey is JVLNHMIJCWXZMX-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c19-15-9-3-2-8-14(15)17-20-22(18(24)23-17)12-21-11-5-7-13-6-1-4-10-16(13)21/h2-3,8-9,13,16H,1,4-7,10-12H2/t13-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 363.91 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100882434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).