1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C15H22N2O2S — CID 66470148

IUPAC1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(c1nccs1)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C15H22N2O2S/c1-10(14-16-8-9-20-14)17-12-5-3-2-4-11(12)6-7-13(17)15(18)19/h8-13H,2-7H2,1H3,(H,18,19)
InChIKeyVTWKTLDTOJYNLK-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.31
Rot. Bonds3

About 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66470148) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66470148
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(c1nccs1)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C15H22N2O2S/c1-10(14-16-8-9-20-14)17-12-5-3-2-4-11(12)6-7-13(17)15(18)19/h8-13H,2-7H2,1H3,(H,18,19)
InChIKeyVTWKTLDTOJYNLK-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471933
1-pentan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470149
(3S)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxylic acid
CID 96925793
1-[1-(5-bromofuran-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 104654112
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 80640695
4-[1-(1,3-thiazol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 71633476
2-[1-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65065474
1-[1-[1-(1,3-thiazol-2-yl)ethyl]piperidin-2-yl]ethanamine
CID 64990466
1-cyclohexyl-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 115616432
(3S)-1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-3-ol
CID 86329851

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66470148) is 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CC(c1nccs1)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is VTWKTLDTOJYNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-10(14-16-8-9-20-14)17-12-5-3-2-4-11(12)6-7-13(17)15(18)19/h8-13H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 294.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66470148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).