2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H26FN5OS — CID 155367198

IUPAC2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cn(C2CC2)c(=O)c2ccc(C3CCNCC3)cc12
InChIInChI=1S/C28H26FN5OS/c1-33(28-32-26(25(15-30)36-28)18-2-5-20(29)6-3-18)24-16-34(21-7-8-21)27(35)22-9-4-19(14-23(22)24)17-10-12-31-13-11-17/h2-6,9,14,16-17,21,31H,7-8,10-13H2,1H3
InChIKeyCYOYTFQAMVSNDJ-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.71
Rot. Bonds5

About 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 155367198) has the molecular formula C28H26FN5OS and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID155367198
Molecular FormulaC28H26FN5OS
Molecular Weight499.62 g/mol
Exact Mass499.18
IUPAC Name2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cn(C2CC2)c(=O)c2ccc(C3CCNCC3)cc12
InChIInChI=1S/C28H26FN5OS/c1-33(28-32-26(25(15-30)36-28)18-2-5-20(29)6-3-18)24-16-34(21-7-8-21)27(35)22-9-4-19(14-23(22)24)17-10-12-31-13-11-17/h2-6,9,14,16-17,21,31H,7-8,10-13H2,1H3
InChIKeyCYOYTFQAMVSNDJ-UHFFFAOYSA-N
XLogP5.71
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175197901
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-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
CID 175196889
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
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
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
2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 90421105
ethane;2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 144700833
2-[[6-(2,2-dimethylpiperidin-4-yl)-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 122497275
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
2-[[2-cyclopropyl-5-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267714

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 155367198) is 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cn(C2CC2)c(=O)c2ccc(C3CCNCC3)cc12.
What is the InChIKey of 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is CYOYTFQAMVSNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5OS/c1-33(28-32-26(25(15-30)36-28)18-2-5-20(29)6-3-18)24-16-34(21-7-8-21)27(35)22-9-4-19(14-23(22)24)17-10-12-31-13-11-17/h2-6,9,14,16-17,21,31H,7-8,10-13H2,1H3.
What are the key properties of 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 499.62 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 155367198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).