About (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 159876299) has the molecular formula C163H154Cl5N19O14S5
and a molecular weight of 2940.74 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
Frequently Asked Questions
What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 159876299) is (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc(N5CCN(C)CC5)nc4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cccc(C(N)=O)c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cncc(C(=O)O)c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cncc(C(N)=O)c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnn(C)c4)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is NSYGWYJCQDVHHS-FBOUDHSXSA-N. The full InChI is InChI=1S/C36H38ClN5O2S.C33H30ClN3O3S.C32H29ClN4O3S.C32H28ClN3O4S.C30H29ClN4O2S/c1-22-19-29-34(32(24-7-10-27(37)11-8-24)31(22)33(23(2)43)44-36(3,4)5)45-35(40-29)25-13-14-38-28(20-25)26-9-12-30(39-21-26)42-17-15-41(6)16-18-42;1-18-15-26-30(28(20-9-11-24(34)12-10-20)27(18)29(19(2)38)40-33(3,4)5)41-32(37-26)23-13-14-36-25(17-23)21-7-6-8-22(16-21)31(35)39;1-17-12-25-29(27(19-6-8-23(33)9-7-19)26(17)28(18(2)38)40-32(3,4)5)41-31(37-25)20-10-11-36-24(14-20)21-13-22(30(34)39)16-35-15-21;1-17-12-25-29(27(19-6-8-23(33)9-7-19)26(17)28(18(2)37)40-32(3,4)5)41-30(36-25)20-10-11-35-24(14-20)21-13-22(31(38)39)16-34-15-21;1-17-13-24-28(38-29(34-24)20-11-12-32-23(14-20)21-15-33-35(6)16-21)26(19-7-9-22(31)10-8-19)25(17)27(18(2)36)37-30(3,4)5/h7-14,19-21,33H,15-18H2,1-6H3;6-17,29H,1-5H3,(H2,35,39);6-16,28H,1-5H3,(H2,34,39);6-16,28H,1-5H3,(H,38,39);7-16,27H,1-6H3/t33-;29-;2*28-;27-/m11111/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2940.74 g/mol, XLogP of 40.06, 34 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;3-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]benzamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxamide;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]pyridine-3-carboxylic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 159876299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).