3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone

C19H22N2OS — CID 58924870

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CCC2CCCCC2C1
InChIInChI=1S/C19H22N2OS/c22-19(21-11-10-14-6-4-5-9-16(14)12-21)17-13-23-18(20-17)15-7-2-1-3-8-15/h1-3,7-8,13-14,16H,4-6,9-12H2
InChIKeyOGKCFALEDCEZHD-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.46
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 58924870) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID58924870
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CCC2CCCCC2C1
InChIInChI=1S/C19H22N2OS/c22-19(21-11-10-14-6-4-5-9-16(14)12-21)17-13-23-18(20-17)15-7-2-1-3-8-15/h1-3,7-8,13-14,16H,4-6,9-12H2
InChIKeyOGKCFALEDCEZHD-UHFFFAOYSA-N
XLogP4.46
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859
1-[2-[4-(3-cyclohexylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone
CID 58924830
(2-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 40856160
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
(3R)-N-cyclopropyl-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
CID 94352886
(3-methylpiperazin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119580533
[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 100722964
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
1-[4-[(4S,5S)-5-hydroxy-1-(2-phenyl-1,3-thiazole-4-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164459
[(3R)-3-(1H-imidazol-2-yl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 124505736
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 66390979
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone
CID 113351404

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 58924870) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccccc2)n1)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is OGKCFALEDCEZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c22-19(21-11-10-14-6-4-5-9-16(14)12-21)17-13-23-18(20-17)15-7-2-1-3-8-15/h1-3,7-8,13-14,16H,4-6,9-12H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 326.46 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 58924870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).