[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

C21H24N2O3S — CID 8542495

IUPAC[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESO=C(OCC(=O)N1CCC[C@@H]2CCCC[C@H]21)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H24N2O3S/c24-19(23-12-6-10-15-7-4-5-11-18(15)23)13-26-21(25)17-14-27-20(22-17)16-8-2-1-3-9-16/h1-3,8-9,14-15,18H,4-7,10-13H2/t15-,18+/m0/s1
InChIKeyQWILTBYKLBSIMM-MAUKXSAKSA-N
MW384.50 g/mol
LogP4.15
Rot. Bonds4

About [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 8542495) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID8542495
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESO=C(OCC(=O)N1CCC[C@@H]2CCCC[C@H]21)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H24N2O3S/c24-19(23-12-6-10-15-7-4-5-11-18(15)23)13-26-21(25)17-14-27-20(22-17)16-8-2-1-3-9-16/h1-3,8-9,14-15,18H,4-7,10-13H2/t15-,18+/m0/s1
InChIKeyQWILTBYKLBSIMM-MAUKXSAKSA-N
XLogP4.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 39967473
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824278
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542517
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8847492
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8575112
cyclohexyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599245
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825474
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837945
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8647496
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 71685067
oxan-2-ylmethyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599251

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (CID 8542495) is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is O=C(OCC(=O)N1CCC[C@@H]2CCCC[C@H]21)c1csc(-c2ccccc2)n1.
What is the InChIKey of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is QWILTBYKLBSIMM-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-19(23-12-6-10-15-7-4-5-11-18(15)23)13-26-21(25)17-14-27-20(22-17)16-8-2-1-3-9-16/h1-3,8-9,14-15,18H,4-7,10-13H2/t15-,18+/m0/s1.
What are the key properties of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8542495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).