[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C20H23FN2O2S — CID 96564131

IUPAC[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C20H23FN2O2S/c1-13-17(26-18(22-13)14-5-7-16(21)8-6-14)19(24)23-11-10-20(25)9-3-2-4-15(20)12-23/h5-8,15,25H,2-4,9-12H2,1H3/t15-,20+/m1/s1
InChIKeyICWMCNOEYYKCHE-QRWLVFNGSA-N
MW374.48 g/mol
LogP4.02
Rot. Bonds2

About [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone

[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 96564131) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID96564131
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C20H23FN2O2S/c1-13-17(26-18(22-13)14-5-7-16(21)8-6-14)19(24)23-11-10-20(25)9-3-2-4-15(20)12-23/h5-8,15,25H,2-4,9-12H2,1H3/t15-,20+/m1/s1
InChIKeyICWMCNOEYYKCHE-QRWLVFNGSA-N
XLogP4.02
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone with MolForge

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Related Compounds

[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 97266052
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 71829175
(4-cyclopentylpiperazin-1-yl)-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338746
[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-methylpiperidin-1-yl)methanone
CID 24537550
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 51596746
[(3R)-3-(4-fluorophenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
CID 141089609
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120658164
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119519108
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone
CID 116671404
(2R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 39309690

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 96564131) is [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone is Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is ICWMCNOEYYKCHE-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-13-17(26-18(22-13)14-5-7-16(21)8-6-14)19(24)23-11-10-20(25)9-3-2-4-15(20)12-23/h5-8,15,25H,2-4,9-12H2,1H3/t15-,20+/m1/s1.
What are the key properties of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 374.48 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 96564131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).