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

C15H20N2O3S — CID 106698177

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CCC[C@H]3CCCC[C@H]32)nc1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-9(18)13-12(14(19)20)16-15(21-13)17-8-4-6-10-5-2-3-7-11(10)17/h10-11H,2-8H2,1H3,(H,19,20)/t10-,11-/m1/s1
InChIKeyZDUQLUPBICRLMZ-GHMZBOCLSA-N
MW308.40 g/mol
LogP3.20
Rot. Bonds3

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid (PubChem CID 106698177) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid
PubChem CID106698177
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CCC[C@H]3CCCC[C@H]32)nc1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-9(18)13-12(14(19)20)16-15(21-13)17-8-4-6-10-5-2-3-7-11(10)17/h10-11H,2-8H2,1H3,(H,19,20)/t10-,11-/m1/s1
InChIKeyZDUQLUPBICRLMZ-GHMZBOCLSA-N
XLogP3.20
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764948
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 82751409
5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697550
5-acetyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697493
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone
CID 82751506
1-[5-methyl-2-(2-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]ethanone
CID 130834392
1-[4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]ethanone
CID 82441861
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
CID 102728705
4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80688007
5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 106698166
5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697602

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid (CID 106698177) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N2CCC[C@H]3CCCC[C@H]32)nc1C(=O)O.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZDUQLUPBICRLMZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9(18)13-12(14(19)20)16-15(21-13)17-8-4-6-10-5-2-3-7-11(10)17/h10-11H,2-8H2,1H3,(H,19,20)/t10-,11-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106698177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).