About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158227227) has the molecular formula C159H162N32O16S8
and a molecular weight of 3033.79 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 158227227) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CN1CCN(CCCCc2ncnc3c2cnn3-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1.CN1CCN(c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)C#N)cc2)CC1.Cc1c(CN2CCN(C)CC2)cnn1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-c4cnn(CCN5CCOCC5)c4)cc3)s1)CC2.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GDYBSGOKTPPELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N10O4S2.C40H42N8O4S2.C39H39N7O5S2.C36H35N7O3S2/c1-51-21-23-52(24-22-51)19-5-4-10-35-33-26-47-54(40(33)46-28-45-35)30-14-16-31(17-15-30)58-25-7-13-38-39(42(56)57)49-44(60-38)53-20-18-29-8-6-9-32(34(29)27-53)41(55)50-43-48-36-11-2-3-12-37(36)59-43;1-26-28(24-46-20-18-45(2)19-21-46)23-41-48(26)29-12-14-30(15-13-29)52-22-6-11-35-36(38(50)51)43-40(54-35)47-17-16-27-7-5-8-31(32(27)25-47)37(49)44-39-42-33-9-3-4-10-34(33)53-39;47-36(43-38-41-32-7-1-2-8-33(32)52-38)30-6-3-5-27-14-15-45(25-31(27)30)39-42-35(37(48)49)34(53-39)9-4-20-51-29-12-10-26(11-13-29)28-23-40-46(24-28)17-16-44-18-21-50-22-19-44;1-41-17-19-42(20-18-41)25-11-13-26(14-12-25)46-21-5-10-32-33(30(44)22-37)39-36(48-32)43-16-15-24-6-4-7-27(28(24)23-43)34(45)40-35-38-29-8-2-3-9-31(29)47-35/h2-3,6,8-9,11-12,14-17,26,28H,4-5,7,10,13,18-25,27H2,1H3,(H,56,57)(H,48,50,55);3-5,7-10,12-15,23H,6,11,16-22,24-25H2,1-2H3,(H,50,51)(H,42,44,49);1-3,5-8,10-13,23-24H,4,9,14-22,25H2,(H,48,49)(H,41,43,47);2-4,6-9,11-14H,5,10,15-21,23H2,1H3,(H,38,40,45).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 3033.79 g/mol, XLogP of 26.01, 50 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazole-4-carbonyl cyanide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158227227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).