ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate

C28H27FN6O3S — CID 155378113

IUPACethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate
SMILESCCOC(=O)Cn1cc(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2cc(N3CCNCC3)ccc2c1=O
InChIInChI=1S/C28H27FN6O3S/c1-3-38-25(36)17-35-16-23(22-14-20(8-9-21(22)27(35)37)34-12-10-31-11-13-34)33(2)28-32-26(24(15-30)39-28)18-4-6-19(29)7-5-18/h4-9,14,16,31H,3,10-13,17H2,1-2H3
InChIKeyJZVWQRGGAKPRQF-UHFFFAOYSA-N
MW546.63 g/mol
LogP3.88
Rot. Bonds7

About ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate

ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate (PubChem CID 155378113) has the molecular formula C28H27FN6O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate
PubChem CID155378113
Molecular FormulaC28H27FN6O3S
Molecular Weight546.63 g/mol
Exact Mass546.18
IUPAC Nameethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate
SMILESCCOC(=O)Cn1cc(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2cc(N3CCNCC3)ccc2c1=O
InChIInChI=1S/C28H27FN6O3S/c1-3-38-25(36)17-35-16-23(22-14-20(8-9-21(22)27(35)37)34-12-10-31-11-13-34)33(2)28-32-26(24(15-30)39-28)18-4-6-19(29)7-5-18/h4-9,14,16,31H,3,10-13,17H2,1-2H3
InChIKeyJZVWQRGGAKPRQF-UHFFFAOYSA-N
XLogP3.88
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate with MolForge

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Related Compounds

4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
CID 175196889
ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate
CID 155378132
4-(4-fluorophenyl)-2-[[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378158
4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378144
2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155367198
2-[[2-cyclopropyl-6-[1-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-oxoethyl]piperidin-4-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155367331
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352769
ethyl 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetate
CID 164728824
2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175197901
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181733
4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid
CID 175044155
2-[[6-fluoro-2-(1,1,2,2,2-pentadeuterioethyl)-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl]-(trideuteriomethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163289213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate (CID 155378113) is ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate is CCOC(=O)Cn1cc(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2cc(N3CCNCC3)ccc2c1=O.
What is the InChIKey of ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate?
The InChIKey is JZVWQRGGAKPRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3S/c1-3-38-25(36)17-35-16-23(22-14-20(8-9-21(22)27(35)37)34-12-10-31-11-13-34)33(2)28-32-26(24(15-30)39-28)18-4-6-19(29)7-5-18/h4-9,14,16,31H,3,10-13,17H2,1-2H3.
What are the key properties of ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate?
ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate has a molecular weight of 546.63 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate is sourced from PubChem (CID 155378113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).