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

C21H21F2N3OS — CID 158847137

IUPAC1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1(F)CCN(CCF)CC1
InChIInChI=1S/C21H21F2N3OS/c22-5-8-26-6-3-21(23,4-7-26)20(27)11-18-10-17-9-15(19-13-24-14-28-19)1-2-16(17)12-25-18/h1-2,9-10,12-14H,3-8,11H2
InChIKeyIYYYPABQPBFQCL-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.24
Rot. Bonds6

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

1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 158847137) has the molecular formula C21H21F2N3OS and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID158847137
Molecular FormulaC21H21F2N3OS
Molecular Weight401.48 g/mol
Exact Mass401.14
IUPAC Name1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1(F)CCN(CCF)CC1
InChIInChI=1S/C21H21F2N3OS/c22-5-8-26-6-3-21(23,4-7-26)20(27)11-18-10-17-9-15(19-13-24-14-28-19)1-2-16(17)12-25-18/h1-2,9-10,12-14H,3-8,11H2
InChIKeyIYYYPABQPBFQCL-UHFFFAOYSA-N
XLogP4.24
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

ALP-POS-c3a96089-1
CID 156906886
2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166285
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166286
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-3-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11316345
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-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11711646
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11718918
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (CID 158847137) is 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is O=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1(F)CCN(CCF)CC1.
What is the InChIKey of 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is IYYYPABQPBFQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3OS/c22-5-8-26-6-3-21(23,4-7-26)20(27)11-18-10-17-9-15(19-13-24-14-28-19)1-2-16(17)12-25-18/h1-2,9-10,12-14H,3-8,11H2.
What are the key properties of 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 401.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158847137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).