2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole

C26H24N2O2S — CID 57498442

IUPAC2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N[C@H](c1nc(-c3ccccc3)cs1)C2
InChIInChI=1S/C26H24N2O2S/c1-29-23-14-19-13-21(26-28-22(16-31-26)17-9-5-3-6-10-17)27-25(18-11-7-4-8-12-18)20(19)15-24(23)30-2/h3-12,14-16,21,25,27H,13H2,1-2H3/t21-,25+/m0/s1
InChIKeySMFVMEKHCPSMIE-SQJMNOBHSA-N
MW428.56 g/mol
LogP5.80
Rot. Bonds5

About 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole

2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole (PubChem CID 57498442) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole
PubChem CID57498442
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N[C@H](c1nc(-c3ccccc3)cs1)C2
InChIInChI=1S/C26H24N2O2S/c1-29-23-14-19-13-21(26-28-22(16-31-26)17-9-5-3-6-10-17)27-25(18-11-7-4-8-12-18)20(19)15-24(23)30-2/h3-12,14-16,21,25,27H,13H2,1-2H3/t21-,25+/m0/s1
InChIKeySMFVMEKHCPSMIE-SQJMNOBHSA-N
XLogP5.80
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole with MolForge

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Related Compounds

(1R,3R)-3-ethyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228516
6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123462493
(5S,7S)-5-(4-methyl-1,3-thiazol-2-yl)-7-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 92563962
(1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
CID 92562399
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
(1R,3S)-1-(2,3-dimethoxyphenyl)-6,7-dimethoxy-3-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline
CID 46956305
2-[(3R)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 41089511
(2R,4S)-6,7-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10446565
4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol
CID 46956298
3-(4-phenyl-1,3-thiazol-2-yl)morpholine
CID 83439832
4-phenyl-2-piperidin-4-yl-1,3-thiazole;dihydrochloride
CID 50988268
(1R,3S)-6,7-dimethoxy-3-methyl-1-phenyl-3,4-dihydro-1H-isochromene
CID 129405533

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole (CID 57498442) is 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N[C@H](c1nc(-c3ccccc3)cs1)C2.
What is the InChIKey of 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole?
The InChIKey is SMFVMEKHCPSMIE-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-29-23-14-19-13-21(26-28-22(16-31-26)17-9-5-3-6-10-17)27-25(18-11-7-4-8-12-18)20(19)15-24(23)30-2/h3-12,14-16,21,25,27H,13H2,1-2H3/t21-,25+/m0/s1.
What are the key properties of 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole?
2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole has a molecular weight of 428.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 57498442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).