(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C149H150Cl5F3N18O10S6 — CID 158901522

IUPAC(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(-c3cccnc3)cn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nc(N4CCN(C)CC4)cs3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCn4c(nnc4C(F)(F)F)C3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)CN(C)C4=O)sc2c(-c2ccc(Cl)cc2)c1[C@@H](C)OC(C)(C)C
InChIInChI=1S/C34H31ClN4O2S.C30H30ClN3O2S.C29H33ClN4O2S2.C29H29ClN2O2S.C27H27ClF3N5O2S/c1-19-14-27-31(29(21-9-11-24(35)12-10-21)28(19)30(20(2)40)41-34(3,4)5)42-33(38-27)23-15-25-26(22-8-7-13-36-16-22)18-39(6)32(25)37-17-23;1-16-14-23-28(37-29(32-23)20-10-13-24-22(15-20)17(2)33-34(24)7)26(19-8-11-21(31)12-9-19)25(16)27(18(3)35)36-30(4,5)6;1-17-15-21-26(38-28(31-21)27-32-22(16-37-27)34-13-11-33(6)12-14-34)24(19-7-9-20(30)10-8-19)23(17)25(18(2)35)36-29(3,4)5;1-16-13-23-26(35-27(31-23)19-9-12-22-20(14-19)15-32(6)28(22)33)25(18-7-10-21(30)11-8-18)24(16)17(2)34-29(3,4)5;1-14-12-18-23(39-25(32-18)35-10-11-36-19(13-35)33-34-24(36)27(29,30)31)21(16-6-8-17(28)9-7-16)20(14)22(15(2)37)38-26(3,4)5/h7-18,30H,1-6H3;8-15,27H,1-7H3;7-10,15-16,25H,11-14H2,1-6H3;7-14,17H,15H2,1-6H3;6-9,12,22H,10-11,13H2,1-5H3/t30-;27-;25-;17-;22-/m11111/s1
InChIKeyJFMWNZTWHUISHY-DDTNANPNSA-N
MW2779.62 g/mol
LogP39.52
Rot. Bonds26

About (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158901522) has the molecular formula C149H150Cl5F3N18O10S6 and a molecular weight of 2779.62 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID158901522
Molecular FormulaC149H150Cl5F3N18O10S6
Molecular Weight2779.62 g/mol
Exact Mass2774.85
IUPAC Name(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(-c3cccnc3)cn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nc(N4CCN(C)CC4)cs3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCn4c(nnc4C(F)(F)F)C3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)CN(C)C4=O)sc2c(-c2ccc(Cl)cc2)c1[C@@H](C)OC(C)(C)C
InChIInChI=1S/C34H31ClN4O2S.C30H30ClN3O2S.C29H33ClN4O2S2.C29H29ClN2O2S.C27H27ClF3N5O2S/c1-19-14-27-31(29(21-9-11-24(35)12-10-21)28(19)30(20(2)40)41-34(3,4)5)42-33(38-27)23-15-25-26(22-8-7-13-36-16-22)18-39(6)32(25)37-17-23;1-16-14-23-28(37-29(32-23)20-10-13-24-22(15-20)17(2)33-34(24)7)26(19-8-11-21(31)12-9-19)25(16)27(18(3)35)36-30(4,5)6;1-17-15-21-26(38-28(31-21)27-32-22(16-37-27)34-13-11-33(6)12-14-34)24(19-7-9-20(30)10-8-19)23(17)25(18(2)35)36-29(3,4)5;1-16-13-23-26(35-27(31-23)19-9-12-22-20(14-19)15-32(6)28(22)33)25(18-7-10-21(30)11-8-18)24(16)17(2)34-29(3,4)5;1-14-12-18-23(39-25(32-18)35-10-11-36-19(13-35)33-34-24(36)27(29,30)31)21(16-6-8-17(28)9-7-16)20(14)22(15(2)37)38-26(3,4)5/h7-18,30H,1-6H3;8-15,27H,1-7H3;7-10,15-16,25H,11-14H2,1-6H3;7-14,17H,15H2,1-6H3;6-9,12,22H,10-11,13H2,1-5H3/t30-;27-;25-;17-;22-/m11111/s1
InChIKeyJFMWNZTWHUISHY-DDTNANPNSA-N
XLogP39.52
TPSA301.04 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002779.62
LogP ≤ 539.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158901522) is (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-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)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-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(-c3ccc4c(c3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(-c3cccnc3)cn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nc(N4CCN(C)CC4)cs3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCn4c(nnc4C(F)(F)F)C3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)CN(C)C4=O)sc2c(-c2ccc(Cl)cc2)c1[C@@H](C)OC(C)(C)C.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is JFMWNZTWHUISHY-DDTNANPNSA-N. The full InChI is InChI=1S/C34H31ClN4O2S.C30H30ClN3O2S.C29H33ClN4O2S2.C29H29ClN2O2S.C27H27ClF3N5O2S/c1-19-14-27-31(29(21-9-11-24(35)12-10-21)28(19)30(20(2)40)41-34(3,4)5)42-33(38-27)23-15-25-26(22-8-7-13-36-16-22)18-39(6)32(25)37-17-23;1-16-14-23-28(37-29(32-23)20-10-13-24-22(15-20)17(2)33-34(24)7)26(19-8-11-21(31)12-9-19)25(16)27(18(3)35)36-30(4,5)6;1-17-15-21-26(38-28(31-21)27-32-22(16-37-27)34-13-11-33(6)12-14-34)24(19-7-9-20(30)10-8-19)23(17)25(18(2)35)36-29(3,4)5;1-16-13-23-26(35-27(31-23)19-9-12-22-20(14-19)15-32(6)28(22)33)25(18-7-10-21(30)11-8-18)24(16)17(2)34-29(3,4)5;1-14-12-18-23(39-25(32-18)35-10-11-36-19(13-35)33-34-24(36)27(29,30)31)21(16-6-8-17(28)9-7-16)20(14)22(15(2)37)38-26(3,4)5/h7-18,30H,1-6H3;8-15,27H,1-7H3;7-10,15-16,25H,11-14H2,1-6H3;7-14,17H,15H2,1-6H3;6-9,12,22H,10-11,13H2,1-5H3/t30-;27-;25-;17-;22-/m11111/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2779.62 g/mol, XLogP of 39.52, 26 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazol-2-yl]-2-methyl-3H-isoindol-1-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158901522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).