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

C15H22N2O2S — CID 102729075

IUPACethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C15H22N2O2S/c1-2-19-14(18)12-10-20-15(16-12)17-9-5-7-11-6-3-4-8-13(11)17/h10-11,13H,2-9H2,1H3/t11-,13-/m1/s1
InChIKeyKYQOBJWLBIVCEO-DGCLKSJQSA-N
MW294.42 g/mol
LogP3.48
Rot. Bonds3

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

ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 102729075) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID102729075
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nameethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C15H22N2O2S/c1-2-19-14(18)12-10-20-15(16-12)17-9-5-7-11-6-3-4-8-13(11)17/h10-11,13H,2-9H2,1H3/t11-,13-/m1/s1
InChIKeyKYQOBJWLBIVCEO-DGCLKSJQSA-N
XLogP3.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574451
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylate
CID 80569291
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone
CID 82751506
ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate
CID 80569414
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
methyl 2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115423688
methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate
CID 113306992
ethyl 2-[(3R)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 90291460
methyl 2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115423691
ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
CID 80569525

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate (CID 102729075) is ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCC[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is KYQOBJWLBIVCEO-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-19-14(18)12-10-20-15(16-12)17-9-5-7-11-6-3-4-8-13(11)17/h10-11,13H,2-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 102729075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).