2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

C27H26N6S — CID 138571259

IUPAC2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESCc1cn(-c2ccc3c(c2)CN(c2nc(Cc4cccc(-n5cccn5)c4)cs2)CC3)c(C)n1
InChIInChI=1S/C27H26N6S/c1-19-16-32(20(2)29-19)25-8-7-22-9-12-31(17-23(22)15-25)27-30-24(18-34-27)13-21-5-3-6-26(14-21)33-11-4-10-28-33/h3-8,10-11,14-16,18H,9,12-13,17H2,1-2H3
InChIKeyHSWHIANAPNCQHK-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.28
Rot. Bonds5

About 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (PubChem CID 138571259) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
PubChem CID138571259
Molecular FormulaC27H26N6S
Molecular Weight466.61 g/mol
Exact Mass466.19
IUPAC Name2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESCc1cn(-c2ccc3c(c2)CN(c2nc(Cc4cccc(-n5cccn5)c4)cs2)CC3)c(C)n1
InChIInChI=1S/C27H26N6S/c1-19-16-32(20(2)29-19)25-8-7-22-9-12-31(17-23(22)15-25)27-30-24(18-34-27)13-21-5-3-6-26(14-21)33-11-4-10-28-33/h3-8,10-11,14-16,18H,9,12-13,17H2,1-2H3
InChIKeyHSWHIANAPNCQHK-UHFFFAOYSA-N
XLogP5.28
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[5,6-Dimethyl-2-(1,3-Thiazol-2-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
CID 46871716
7-[5,6-Dimethyl-2-(1,3-Thiazol-4-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
CID 72771095
7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 138571253
2,9-Dimethyl-5-((1-methyl-4-phenyl-1H-imidazol-2-ylthio)methyl)pyrazolo[1,5-c]quinazoline
CID 53317312
2-Methyl-5-((1-methyl-4-phenyl-1H-imidazol-2-ylthio)-methyl)pyrazolo[1,5-c]quinazoline
CID 53326417
6-((2-Methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-ylthio)methyl)imidazo[2,1-b]thiazole
CID 54582525
N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-amine
CID 56592635
N-(3-tert-butyl-1-propylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875492
N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875808
N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875879
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 89657800
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-amine
CID 89657801

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (CID 138571259) is 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is Cc1cn(-c2ccc3c(c2)CN(c2nc(Cc4cccc(-n5cccn5)c4)cs2)CC3)c(C)n1.
What is the InChIKey of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The InChIKey is HSWHIANAPNCQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S/c1-19-16-32(20(2)29-19)25-8-7-22-9-12-31(17-23(22)15-25)27-30-24(18-34-27)13-21-5-3-6-26(14-21)33-11-4-10-28-33/h3-8,10-11,14-16,18H,9,12-13,17H2,1-2H3.
What are the key properties of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole has a molecular weight of 466.61 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 138571259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).