2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

C28H29F4N7OS — CID 118396112

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc5ccc(F)cc5s3)CC4)C[C@H]2C)n1
InChIInChI=1S/C28H29F4N7OS/c1-16-13-36(10-11-38(16)26(40)15-39-18(3)33-17(2)35-39)24-7-5-22(28(30,31)32)20-8-9-37(14-21(20)24)27-34-23-6-4-19(29)12-25(23)41-27/h4-7,12,16H,8-11,13-15H2,1-3H3/t16-/m1/s1
InChIKeySAYXZWIRNDMCBZ-MRXNPFEDSA-N
MW587.65 g/mol
LogP4.96
Rot. Bonds4

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396112) has the molecular formula C28H29F4N7OS and a molecular weight of 587.65 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID118396112
Molecular FormulaC28H29F4N7OS
Molecular Weight587.65 g/mol
Exact Mass587.21
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc5ccc(F)cc5s3)CC4)C[C@H]2C)n1
InChIInChI=1S/C28H29F4N7OS/c1-16-13-36(10-11-38(16)26(40)15-39-18(3)33-17(2)35-39)24-7-5-22(28(30,31)32)20-8-9-37(14-21(20)24)27-34-23-6-4-19(29)12-25(23)41-27/h4-7,12,16H,8-11,13-15H2,1-3H3/t16-/m1/s1
InChIKeySAYXZWIRNDMCBZ-MRXNPFEDSA-N
XLogP4.96
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396112) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc5ccc(F)cc5s3)CC4)C[C@H]2C)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is SAYXZWIRNDMCBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H29F4N7OS/c1-16-13-36(10-11-38(16)26(40)15-39-18(3)33-17(2)35-39)24-7-5-22(28(30,31)32)20-8-9-37(14-21(20)24)27-34-23-6-4-19(29)12-25(23)41-27/h4-7,12,16H,8-11,13-15H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 587.65 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).