2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

C25H23N7S — CID 138571182

IUPAC2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESCn1cc(-c2ccc3c(c2)CN(c2ncc(Cc4cccc(-n5cccn5)c4)s2)CC3)nn1
InChIInChI=1S/C25H23N7S/c1-30-17-24(28-29-30)20-7-6-19-8-11-31(16-21(19)14-20)25-26-15-23(33-25)13-18-4-2-5-22(12-18)32-10-3-9-27-32/h2-7,9-10,12,14-15,17H,8,11,13,16H2,1H3
InChIKeyJTLHLYLLNFOOAY-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.28
Rot. Bonds5

About 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (PubChem CID 138571182) has the molecular formula C25H23N7S and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
PubChem CID138571182
Molecular FormulaC25H23N7S
Molecular Weight453.58 g/mol
Exact Mass453.17
IUPAC Name2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESCn1cc(-c2ccc3c(c2)CN(c2ncc(Cc4cccc(-n5cccn5)c4)s2)CC3)nn1
InChIInChI=1S/C25H23N7S/c1-30-17-24(28-29-30)20-7-6-19-8-11-31(16-21(19)14-20)25-26-15-23(33-25)13-18-4-2-5-22(12-18)32-10-3-9-27-32/h2-7,9-10,12,14-15,17H,8,11,13,16H2,1H3
InChIKeyJTLHLYLLNFOOAY-UHFFFAOYSA-N
XLogP4.28
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole with MolForge

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Related Compounds

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-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-[5-(pyrazol-1-ylmethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396099
4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 53248911
US11459321, Example 73
CID 138571167
US11459321, Example 9
CID 138571186
US11459321, Example 23
CID 138571192
US11459321, Example 26
CID 138571204
US11459321, Example 25
CID 138571205
US11459321, Example 16
CID 138571260
US11459321, Example 17
CID 138571445
US11459321, Example 4
CID 166177686
US11459321, Example 5
CID 166177784

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (CID 138571182) is 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is Cn1cc(-c2ccc3c(c2)CN(c2ncc(Cc4cccc(-n5cccn5)c4)s2)CC3)nn1.
What is the InChIKey of 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The InChIKey is JTLHLYLLNFOOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7S/c1-30-17-24(28-29-30)20-7-6-19-8-11-31(16-21(19)14-20)25-26-15-23(33-25)13-18-4-2-5-22(12-18)32-10-3-9-27-32/h2-7,9-10,12,14-15,17H,8,11,13,16H2,1H3.
What are the key properties of 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole has a molecular weight of 453.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(3-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 138571182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).