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

C25H22N6S — CID 138571186

IUPAC2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESc1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(-n6ccnc6)cc5C4)s3)cc2)c1
InChIInChI=1S/C25H22N6S/c1-9-28-31(11-1)22-5-2-19(3-6-22)14-24-16-27-25(32-24)29-12-8-20-4-7-23(15-21(20)17-29)30-13-10-26-18-30/h1-7,9-11,13,15-16,18H,8,12,14,17H2
InChIKeyBNDSCMIOJDTPMS-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.67
Rot. Bonds5

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

2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (PubChem CID 138571186) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
PubChem CID138571186
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC Name2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESc1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(-n6ccnc6)cc5C4)s3)cc2)c1
InChIInChI=1S/C25H22N6S/c1-9-28-31(11-1)22-5-2-19(3-6-22)14-24-16-27-25(32-24)29-12-8-20-4-7-23(15-21(20)17-29)30-13-10-26-18-30/h1-7,9-11,13,15-16,18H,8,12,14,17H2
InChIKeyBNDSCMIOJDTPMS-UHFFFAOYSA-N
XLogP4.67
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine
CID 155515761
5-[[4-(3,4-Dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole
CID 4840821
US11459321, Example 73
CID 138571167
US11459321, Example 23
CID 138571192
US11459321, Example 24
CID 138571203
US11459321, Example 26
CID 138571204
US11459321, Example 25
CID 138571205
US11459321, Example 16
CID 138571260
US11459321, Example 72
CID 138571266
US11459321, Example 17
CID 138571445
US11459321, Example 4
CID 166177686

Frequently Asked Questions

What is the IUPAC name of 2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (CID 138571186) is 2-(7-imidazol-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-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is c1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(-n6ccnc6)cc5C4)s3)cc2)c1.
What is the InChIKey of 2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The InChIKey is BNDSCMIOJDTPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c1-9-28-31(11-1)22-5-2-19(3-6-22)14-24-16-27-25(32-24)29-12-8-20-4-7-23(15-21(20)17-29)30-13-10-26-18-30/h1-7,9-11,13,15-16,18H,8,12,14,17H2.
What are the key properties of 2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole has a molecular weight of 438.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-imidazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 138571186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).