2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

C30H33F3N6OS — CID 118396065

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396065) has the molecular formula C30H33F3N6OS and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396065
• Molecular Formula: C30H33F3N6OS
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: Cc1ccc2nc(N3CCc4c(C(F)(F)F)ccc(N5CCN(C(=O)Cn6nc(C)cc6C)[C@H](C)C5)c4C3)sc2c1
• InChI: InChI=1S/C30H33F3N6OS/c1-18-5-7-25-27(13-18)41-29(34-25)37-10-9-22-23(16-37)26(8-6-24(22)30(31,32)33)36-11-12-38(21(4)15-36)28(40)17-39-20(3)14-19(2)35-39/h5-8,13-14,21H,9-12,15-17H2,1-4H3/t21-/m1/s1
• InChIKey: JNBPAPHPLWQEPB-OAQYLSRUSA-N
• XLogP: 5.74
• TPSA: 57.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396065) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is Cc1ccc2nc(N3CCc4c(C(F)(F)F)ccc(N5CCN(C(=O)Cn6nc(C)cc6C)[C@H](C)C5)c4C3)sc2c1.

What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The InChIKey is JNBPAPHPLWQEPB-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33F3N6OS/c1-18-5-7-25-27(13-18)41-29(34-25)37-10-9-22-23(16-37)26(8-6-24(22)30(31,32)33)36-11-12-38(21(4)15-36)28(40)17-39-20(3)14-19(2)35-39/h5-8,13-14,21H,9-12,15-17H2,1-4H3/t21-/m1/s1.

What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 582.70 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).