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

C15H22N2O2S — CID 62764948

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CCCC3CCCCC32)sc1C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-2-11-13(14(18)19)20-15(16-11)17-9-5-7-10-6-3-4-8-12(10)17/h10,12H,2-9H2,1H3,(H,18,19)
InChIKeyPMHZXQDXJFLCCS-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.56
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62764948) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID62764948
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CCCC3CCCCC32)sc1C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-2-11-13(14(18)19)20-15(16-11)17-9-5-7-10-6-3-4-8-12(10)17/h10,12H,2-9H2,1H3,(H,18,19)
InChIKeyPMHZXQDXJFLCCS-UHFFFAOYSA-N
XLogP3.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764616
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62888931
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
2-(2-methylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764931
2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 114087944
2-(2,4-dimethylpiperidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62766142
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-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509219
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine
CID 102728727
[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 65322070
4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80688007
4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80688102

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 62764948) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(N2CCCC3CCCCC32)sc1C(=O)O.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PMHZXQDXJFLCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-11-13(14(18)19)20-15(16-11)17-9-5-7-10-6-3-4-8-12(10)17/h10,12H,2-9H2,1H3,(H,18,19).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 294.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62764948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).