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

C27H26N6S — CID 138571253

IUPAC2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESCc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1
InChIInChI=1S/C27H26N6S/c1-19-17-32(20(2)30-19)25-9-6-22-10-13-31(18-23(22)15-25)27-28-16-26(34-27)14-21-4-7-24(8-5-21)33-12-3-11-29-33/h3-9,11-12,15-17H,10,13-14,18H2,1-2H3
InChIKeyJRPPFSVORXBCPF-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]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (PubChem CID 138571253) 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]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
PubChem CID138571253
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]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESCc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1
InChIInChI=1S/C27H26N6S/c1-19-17-32(20(2)30-19)25-9-6-22-10-13-31(18-23(22)15-25)27-28-16-26(34-27)14-21-4-7-24(8-5-21)33-12-3-11-29-33/h3-9,11-12,15-17H,10,13-14,18H2,1-2H3
InChIKeyJRPPFSVORXBCPF-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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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-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]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (CID 138571253) is 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-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]-5-[(4-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]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1.
What is the InChIKey of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The InChIKey is JRPPFSVORXBCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S/c1-19-17-32(20(2)30-19)25-9-6-22-10-13-31(18-23(22)15-25)27-28-16-26(34-27)14-21-4-7-24(8-5-21)33-12-3-11-29-33/h3-9,11-12,15-17H,10,13-14,18H2,1-2H3.
What are the key properties of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-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]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 138571253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).