3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone

C20H24N2OS2 — CID 58924892

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCSc1ccccc1-c1nc(C(=O)N2CCCC3CCCCC32)cs1
InChIInChI=1S/C20H24N2OS2/c1-24-18-11-5-3-9-15(18)19-21-16(13-25-19)20(23)22-12-6-8-14-7-2-4-10-17(14)22/h3,5,9,11,13-14,17H,2,4,6-8,10,12H2,1H3
InChIKeyCAFJCDCDPDMKNL-UHFFFAOYSA-N
MW372.56 g/mol
LogP5.33
Rot. Bonds3

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 58924892) has the molecular formula C20H24N2OS2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID58924892
Molecular FormulaC20H24N2OS2
Molecular Weight372.56 g/mol
Exact Mass372.13
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCSc1ccccc1-c1nc(C(=O)N2CCCC3CCCCC32)cs1
InChIInChI=1S/C20H24N2OS2/c1-24-18-11-5-3-9-15(18)19-21-16(13-25-19)20(23)22-12-6-8-14-7-2-4-10-17(14)22/h3,5,9,11,13-14,17H,2,4,6-8,10,12H2,1H3
InChIKeyCAFJCDCDPDMKNL-UHFFFAOYSA-N
XLogP5.33
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 94589806
(2-cyclopentylpyrrolidin-1-yl)-[2-(furan-2-yl)-1,3-thiazol-4-yl]methanone
CID 87032302
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane
CID 143507147
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone
CID 58724593
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
[2-(2-methylphenyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 58924876
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 167911729
[(2R)-2-cyclopentylpyrrolidin-1-yl]-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methanone
CID 97215368
[(2S)-2-cyclopentylpyrrolidin-1-yl]-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methanone
CID 97215370
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 97201597

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone (CID 58924892) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone is CSc1ccccc1-c1nc(C(=O)N2CCCC3CCCCC32)cs1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is CAFJCDCDPDMKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS2/c1-24-18-11-5-3-9-15(18)19-21-16(13-25-19)20(23)22-12-6-8-14-7-2-4-10-17(14)22/h3,5,9,11,13-14,17H,2,4,6-8,10,12H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 372.56 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 58924892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).