1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one

C27H28N6OS — CID 138571257

IUPAC1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
SMILESCN1CCCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)C1=O
InChIInChI=1S/C27H28N6OS/c1-30-12-3-13-32(27(30)34)24-9-6-21-10-15-31(19-22(21)17-24)26-28-18-25(35-26)16-20-4-7-23(8-5-20)33-14-2-11-29-33/h2,4-9,11,14,17-18H,3,10,12-13,15-16,19H2,1H3
InChIKeyAVWLXRBXKZHRLC-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.74
Rot. Bonds5

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

1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one (PubChem CID 138571257) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
PubChem CID138571257
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
SMILESCN1CCCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)C1=O
InChIInChI=1S/C27H28N6OS/c1-30-12-3-13-32(27(30)34)24-9-6-21-10-15-31(19-22(21)17-24)26-28-18-25(35-26)16-20-4-7-23(8-5-20)33-14-2-11-29-33/h2,4-9,11,14,17-18H,3,10,12-13,15-16,19H2,1H3
InChIKeyAVWLXRBXKZHRLC-UHFFFAOYSA-N
XLogP4.74
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one 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
1-[(2R)-4-[2-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 118396047
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
2-(5-Methyl-pyrazol-1-yl)-1-{(R)-2-methyl-4-[5-trifluoromethyl-2-(4-trifluoromethyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-piperazin-1-yl}-ethanone
CID 118396105
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396121
1-{(R)-4-[2-(6-Fluoro-benzothiazol-2-yl)-5-trifluoromethyl-1,2,3,4-tetrahydro-isoquinolin-8-yl]-2-methyl-piperazin-1-yl}-2-(5-methyl-pyrazol-1-yl)-ethanone
CID 118396177
2-(3-Methyl-pyrazol-1-yl)-1-{(R)-2-methyl-4-[5-trifluoromethyl-2-(4-trifluoromethyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-piperazin-1-yl}-ethanone
CID 118396289
2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-5-carbonitrile
CID 118396314
1-{(R)-4-[2-(6-Fluoro-benzothiazol-2-yl)-5-trifluoromethyl-1,2,3,4-tetrahydro-isoquinolin-8-yl]-2-methyl-piperazin-1-yl}-2-(3-methyl-pyrazol-1-yl)-ethanone
CID 129021476
US11459321, Example 73
CID 138571167
US11459321, Example 49
CID 138571172
US11459321, Example 9
CID 138571186

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one (CID 138571257) is 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one is CN1CCCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)C1=O.
What is the InChIKey of 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
The InChIKey is AVWLXRBXKZHRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-30-12-3-13-32(27(30)34)24-9-6-21-10-15-31(19-22(21)17-24)26-28-18-25(35-26)16-20-4-7-23(8-5-20)33-14-2-11-29-33/h2,4-9,11,14,17-18H,3,10,12-13,15-16,19H2,1H3.
What are the key properties of 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one has a molecular weight of 484.63 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 138571257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).