(1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C173H175Cl6F2N17O12S6 — CID 158106032

IUPAC(1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-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(N3CCc4cccnc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCc4ccncc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCc4cnccc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4ccccc4C(F)(F)C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4cccnc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4ccncc4C3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClF2N2O2S.3C29H30ClN3O2S.2C28H28ClN3O2S/c1-17-14-23-27(38-28(34-23)35-15-20-8-6-7-9-22(20)30(32,33)16-35)25(19-10-12-21(31)13-11-19)24(17)26(18(2)36)37-29(3,4)5;1-17-14-23-27(36-28(32-23)33-13-11-19-10-12-31-15-21(19)16-33)25(20-6-8-22(30)9-7-20)24(17)26(18(2)34)35-29(3,4)5;1-17-14-23-27(36-28(32-23)33-13-11-20-15-31-12-10-21(20)16-33)25(19-6-8-22(30)9-7-19)24(17)26(18(2)34)35-29(3,4)5;1-17-15-22-27(36-28(32-22)33-14-12-19-7-6-13-31-23(19)16-33)25(20-8-10-21(30)11-9-20)24(17)26(18(2)34)35-29(3,4)5;1-16-12-22-26(35-27(31-22)32-14-19-10-11-30-13-20(19)15-32)24(18-6-8-21(29)9-7-18)23(16)25(17(2)33)34-28(3,4)5;1-16-13-21-26(35-27(31-21)32-14-19-7-6-12-30-22(19)15-32)24(18-8-10-20(29)11-9-18)23(16)25(17(2)33)34-28(3,4)5/h6-14,26H,15-16H2,1-5H3;2*6-10,12,14-15,26H,11,13,16H2,1-5H3;6-11,13,15,26H,12,14,16H2,1-5H3;2*6-13,25H,14-15H2,1-5H3/t4*26-;2*25-/m111111/s1
InChIKeyFPVMOVTTXSFUMX-GSSABKHSSA-N
MW3127.53 g/mol
LogP45.04
Rot. Bonds30

About (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158106032) has the molecular formula C173H175Cl6F2N17O12S6 and a molecular weight of 3127.53 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID158106032
Molecular FormulaC173H175Cl6F2N17O12S6
Molecular Weight3127.53 g/mol
Exact Mass3122.00
IUPAC Name(1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-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(N3CCc4cccnc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCc4ccncc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCc4cnccc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4ccccc4C(F)(F)C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4cccnc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4ccncc4C3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClF2N2O2S.3C29H30ClN3O2S.2C28H28ClN3O2S/c1-17-14-23-27(38-28(34-23)35-15-20-8-6-7-9-22(20)30(32,33)16-35)25(19-10-12-21(31)13-11-19)24(17)26(18(2)36)37-29(3,4)5;1-17-14-23-27(36-28(32-23)33-13-11-19-10-12-31-15-21(19)16-33)25(20-6-8-22(30)9-7-20)24(17)26(18(2)34)35-29(3,4)5;1-17-14-23-27(36-28(32-23)33-13-11-20-15-31-12-10-21(20)16-33)25(19-6-8-22(30)9-7-19)24(17)26(18(2)34)35-29(3,4)5;1-17-15-22-27(36-28(32-22)33-14-12-19-7-6-13-31-23(19)16-33)25(20-8-10-21(30)11-9-20)24(17)26(18(2)34)35-29(3,4)5;1-16-12-22-26(35-27(31-22)32-14-19-10-11-30-13-20(19)15-32)24(18-6-8-21(29)9-7-18)23(16)25(17(2)33)34-28(3,4)5;1-16-13-21-26(35-27(31-21)32-14-19-7-6-12-30-22(19)15-32)24(18-8-10-20(29)11-9-18)23(16)25(17(2)33)34-28(3,4)5/h6-14,26H,15-16H2,1-5H3;2*6-10,12,14-15,26H,11,13,16H2,1-5H3;6-11,13,15,26H,12,14,16H2,1-5H3;2*6-13,25H,14-15H2,1-5H3/t4*26-;2*25-/m111111/s1
InChIKeyFPVMOVTTXSFUMX-GSSABKHSSA-N
XLogP45.04
TPSA319.03 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003127.53
LogP ≤ 545.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Related Compounds

(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 89868145
(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)-2-[2-(1,3-dimethylindazol-5-yl)-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-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 157132880
(2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 157342340
CID 157495670
CID 157495670
CID 157830977
CID 157830977
(1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-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-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158242478
(1S)-1-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-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-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-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-(1-methyl-3-pyridin-3-ylpyrazolo[4,3-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-(1-methyl-3-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158270949
(2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]pyrimidin-2-yl]-N,N-dimethylpiperazine-1-carboxamide;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;methane
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CID 158411638
CID 158411638
(2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 158414164
CID 158419975
CID 158419975
CID 158700179
CID 158700179

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158106032) is (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-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-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-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(N3CCc4cccnc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCc4ccncc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCc4cnccc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4ccccc4C(F)(F)C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4cccnc4C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3Cc4ccncc4C3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is FPVMOVTTXSFUMX-GSSABKHSSA-N. The full InChI is InChI=1S/C30H29ClF2N2O2S.3C29H30ClN3O2S.2C28H28ClN3O2S/c1-17-14-23-27(38-28(34-23)35-15-20-8-6-7-9-22(20)30(32,33)16-35)25(19-10-12-21(31)13-11-19)24(17)26(18(2)36)37-29(3,4)5;1-17-14-23-27(36-28(32-23)33-13-11-19-10-12-31-15-21(19)16-33)25(20-6-8-22(30)9-7-20)24(17)26(18(2)34)35-29(3,4)5;1-17-14-23-27(36-28(32-23)33-13-11-20-15-31-12-10-21(20)16-33)25(19-6-8-22(30)9-7-19)24(17)26(18(2)34)35-29(3,4)5;1-17-15-22-27(36-28(32-22)33-14-12-19-7-6-13-31-23(19)16-33)25(20-8-10-21(30)11-9-20)24(17)26(18(2)34)35-29(3,4)5;1-16-12-22-26(35-27(31-22)32-14-19-10-11-30-13-20(19)15-32)24(18-6-8-21(29)9-7-18)23(16)25(17(2)33)34-28(3,4)5;1-16-13-21-26(35-27(31-21)32-14-19-7-6-12-30-22(19)15-32)24(18-8-10-20(29)11-9-18)23(16)25(17(2)33)34-28(3,4)5/h6-14,26H,15-16H2,1-5H3;2*6-10,12,14-15,26H,11,13,16H2,1-5H3;6-11,13,15,26H,12,14,16H2,1-5H3;2*6-13,25H,14-15H2,1-5H3/t4*26-;2*25-/m111111/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 3127.53 g/mol, XLogP of 45.04, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-2-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158106032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).