1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone

C118H124N28O7S3 — CID 159876084

IUPAC1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone
SMILESCC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1.CN(C)C1CN(c2ncc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)s2)C1.CN1CCN(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1.CN1CCN(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)cs2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4csc(C5CCNCC5)n4)cc3c2)cn1
InChIInChI=1S/C26H29N5O2.C23H24N6O2.2C23H24N6OS.C23H23N5OS/c1-17(2)31-8-6-18(7-9-31)26-29-24(16-33-26)25(32)12-23-11-21-10-19(4-5-20(21)13-27-23)22-14-28-30(3)15-22;1-27-5-7-29(8-6-27)23-26-21(15-31-23)22(30)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-28(2)14-19;1-27(2)20-13-29(14-20)23-25-11-22(31-23)21(30)8-19-7-17-6-15(4-5-16(17)9-24-19)18-10-26-28(3)12-18;1-27-5-7-29(8-6-27)23-26-21(15-31-23)22(30)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-28(2)14-19;1-28-13-19(12-26-28)16-2-3-17-11-25-20(9-18(17)8-16)10-22(29)21-14-30-23(27-21)15-4-6-24-7-5-15/h4-5,10-11,13-18H,6-9,12H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;4-7,9-12,20H,8,13-14H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;2-3,8-9,11-15,24H,4-7,10H2,1H3
InChIKeyNSXQPQHPMKJWCP-UHFFFAOYSA-N
MW2142.68 g/mol
LogP17.96
Rot. Bonds27

About 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone

1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone (PubChem CID 159876084) has the molecular formula C118H124N28O7S3 and a molecular weight of 2142.68 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone
PubChem CID159876084
Molecular FormulaC118H124N28O7S3
Molecular Weight2142.68 g/mol
Exact Mass2140.94
IUPAC Name1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone
SMILESCC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1.CN(C)C1CN(c2ncc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)s2)C1.CN1CCN(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1.CN1CCN(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)cs2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4csc(C5CCNCC5)n4)cc3c2)cn1
InChIInChI=1S/C26H29N5O2.C23H24N6O2.2C23H24N6OS.C23H23N5OS/c1-17(2)31-8-6-18(7-9-31)26-29-24(16-33-26)25(32)12-23-11-21-10-19(4-5-20(21)13-27-23)22-14-28-30(3)15-22;1-27-5-7-29(8-6-27)23-26-21(15-31-23)22(30)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-28(2)14-19;1-27(2)20-13-29(14-20)23-25-11-22(31-23)21(30)8-19-7-17-6-15(4-5-16(17)9-24-19)18-10-26-28(3)12-18;1-27-5-7-29(8-6-27)23-26-21(15-31-23)22(30)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-28(2)14-19;1-28-13-19(12-26-28)16-2-3-17-11-25-20(9-18(17)8-16)10-22(29)21-14-30-23(27-21)15-4-6-24-7-5-15/h4-5,10-11,13-18H,6-9,12H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;4-7,9-12,20H,8,13-14H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;2-3,8-9,11-15,24H,4-7,10H2,1H3
InChIKeyNSXQPQHPMKJWCP-UHFFFAOYSA-N
XLogP17.96
TPSA364.34 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002142.68
LogP ≤ 517.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Analyze 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone with MolForge

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Related Compounds

1-(2-Cyclohexyl-1,3-oxazol-4-yl)-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-oxazol-4-yl)ethanone
CID 157791987
2-[6-(5-Fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-oxazol-4-yl)ethanone;1-(7-fluoro-6-pyridin-3-ylisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;2-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-(6-pyridin-3-ylisoquinolin-3-yl)ethanone;1-(2-piperidin-4-yl-1,3-oxazol-4-yl)-2-(6-pyridin-3-ylisoquinolin-3-yl)ethanone
CID 159655171
1-[1-[1-(2-Fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-oxazol-4-yl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
CID 161060459
8-Cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 161261993
1-(1,5-Dimethylpyrrol-2-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methyl-1,3-oxazol-2-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(5-methyl-1,3-oxazol-2-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(5-methyl-1,3-thiazol-2-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methyl-1,2,4-triazol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(2-propan-2-yl-1,3-oxazol-4-yl)ethanone
CID 161616033
1-(2-Cyclohexyl-1,3-oxazol-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]ethanone;2-[6-(3-propan-2-ylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone
CID 161917409
1-(1-Ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone
CID 162064344

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone (CID 159876084) is 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone is CC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1.CN(C)C1CN(c2ncc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)s2)C1.CN1CCN(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1.CN1CCN(c2nc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)cs2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4csc(C5CCNCC5)n4)cc3c2)cn1.
What is the InChIKey of 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is NSXQPQHPMKJWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.C23H24N6O2.2C23H24N6OS.C23H23N5OS/c1-17(2)31-8-6-18(7-9-31)26-29-24(16-33-26)25(32)12-23-11-21-10-19(4-5-20(21)13-27-23)22-14-28-30(3)15-22;1-27-5-7-29(8-6-27)23-26-21(15-31-23)22(30)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-28(2)14-19;1-27(2)20-13-29(14-20)23-25-11-22(31-23)21(30)8-19-7-17-6-15(4-5-16(17)9-24-19)18-10-26-28(3)12-18;1-27-5-7-29(8-6-27)23-26-21(15-31-23)22(30)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-28(2)14-19;1-28-13-19(12-26-28)16-2-3-17-11-25-20(9-18(17)8-16)10-22(29)21-14-30-23(27-21)15-4-6-24-7-5-15/h4-5,10-11,13-18H,6-9,12H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;4-7,9-12,20H,8,13-14H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;2-3,8-9,11-15,24H,4-7,10H2,1H3.
What are the key properties of 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone?
1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 2142.68 g/mol, XLogP of 17.96, 27 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 159876084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).