[(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

C20H23ClN2O2S — CID 97266052

IUPAC[(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
SMILESCc1nc(-c2ccccc2Cl)sc1C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C20H23ClN2O2S/c1-13-17(26-18(22-13)15-7-2-3-8-16(15)21)19(24)23-11-10-20(25)9-5-4-6-14(20)12-23/h2-3,7-8,14,25H,4-6,9-12H2,1H3/t14-,20-/m1/s1
InChIKeyXYHKPMDZZHOZHP-JLTOFOAXSA-N
MW390.94 g/mol
LogP4.54
Rot. Bonds2

About [(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

[(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 (PubChem CID 97266052) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97266052
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name[(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
SMILESCc1nc(-c2ccccc2Cl)sc1C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C20H23ClN2O2S/c1-13-17(26-18(22-13)15-7-2-3-8-16(15)21)19(24)23-11-10-20(25)9-5-4-6-14(20)12-23/h2-3,7-8,14,25H,4-6,9-12H2,1H3/t14-,20-/m1/s1
InChIKeyXYHKPMDZZHOZHP-JLTOFOAXSA-N
XLogP4.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 39080567
[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 42534917
[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 49371148
(2R)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 39338447
[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53016699
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone
CID 81100147
(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
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-3-pyridinyl)methanone
CID 81232865
[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42537622
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2,4-dichlorophenyl)methanone
CID 81100338

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(-c2ccccc2Cl)sc1C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is XYHKPMDZZHOZHP-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-13-17(26-18(22-13)15-7-2-3-8-16(15)21)19(24)23-11-10-20(25)9-5-4-6-14(20)12-23/h2-3,7-8,14,25H,4-6,9-12H2,1H3/t14-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 390.94 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97266052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).