2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole

C21H22N2OS — CID 95880521

IUPAC2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(-c3c(C)ncc4c3[C@H](C)CCC4)n2)c1
InChIInChI=1S/C21H22N2OS/c1-13-6-4-8-16-11-22-14(2)20(19(13)16)21-23-18(12-25-21)15-7-5-9-17(10-15)24-3/h5,7,9-13H,4,6,8H2,1-3H3/t13-/m1/s1
InChIKeyNNRGRHUGDYNLHL-CYBMUJFWSA-N
MW350.49 g/mol
LogP5.63
Rot. Bonds3

About 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole

2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 95880521) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole
PubChem CID95880521
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(-c3c(C)ncc4c3[C@H](C)CCC4)n2)c1
InChIInChI=1S/C21H22N2OS/c1-13-6-4-8-16-11-22-14(2)20(19(13)16)21-23-18(12-25-21)15-7-5-9-17(10-15)24-3/h5,7,9-13H,4,6,8H2,1-3H3/t13-/m1/s1
InChIKeyNNRGRHUGDYNLHL-CYBMUJFWSA-N
XLogP5.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole (CID 95880521) is 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2csc(-c3c(C)ncc4c3[C@H](C)CCC4)n2)c1.
What is the InChIKey of 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is NNRGRHUGDYNLHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-13-6-4-8-16-11-22-14(2)20(19(13)16)21-23-18(12-25-21)15-7-5-9-17(10-15)24-3/h5,7,9-13H,4,6,8H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 350.49 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3,5-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 95880521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).