2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone

C22H22F3N3OS — CID 158904377

IUPAC2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C22H22F3N3OS/c23-22(24,25)5-8-28-6-3-15(4-7-28)20(29)11-19-10-18-9-16(21-13-26-14-30-21)1-2-17(18)12-27-19/h1-2,9-10,12-15H,3-8,11H2
InChIKeyJFVYDGUTFGJTNX-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.13
Rot. Bonds6

About 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone

2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone (PubChem CID 158904377) has the molecular formula C22H22F3N3OS and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone
PubChem CID158904377
Molecular FormulaC22H22F3N3OS
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C22H22F3N3OS/c23-22(24,25)5-8-28-6-3-15(4-7-28)20(29)11-19-10-18-9-16(21-13-26-14-30-21)1-2-17(18)12-27-19/h1-2,9-10,12-15H,3-8,11H2
InChIKeyJFVYDGUTFGJTNX-UHFFFAOYSA-N
XLogP5.13
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11177087
2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11292543
2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11361614
7,7-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one
CID 11612676
6,6-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one
CID 11619935
2-(2,6-Difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164598
2-(2,4-Difluorophenyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164671
2-(2,6-Difluorophenyl)-1-[13-(2-fluoro-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164673
2-(2,6-Difluorophenyl)-1-(13-pyridin-4-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164677
1-(2,6-Difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone
CID 58164687
2-(2,6-Difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164688
2-(2,6-Difluorophenyl)-1-[13-(2-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164695

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone?
The IUPAC name of 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone (CID 158904377) is 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone is O=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone?
The InChIKey is JFVYDGUTFGJTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3OS/c23-22(24,25)5-8-28-6-3-15(4-7-28)20(29)11-19-10-18-9-16(21-13-26-14-30-21)1-2-17(18)12-27-19/h1-2,9-10,12-15H,3-8,11H2.
What are the key properties of 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone?
2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone has a molecular weight of 433.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 158904377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).