(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C163H190Cl5N21O11S5 — CID 158191797

IUPAC(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-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(-c3cccc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CC[C@@H](N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C5COC5)CC4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H40ClN3O2S.C33H37ClN4O3S.C33H39ClN4O2S.C32H38ClN5O2S.C31H36ClN5O2S/c1-21(2)37-15-17-38(18-16-37)27-10-8-9-25(20-27)33-36-28-19-22(3)29(31(23(4)39)40-34(5,6)7)30(32(28)41-33)24-11-13-26(35)14-12-24;1-20-14-27-31(29(22-6-8-24(34)9-7-22)28(20)30(21(2)39)41-33(3,4)5)42-32(36-27)23-15-25(17-35-16-23)37-10-12-38(13-11-37)26-18-40-19-26;1-20(2)37-12-14-38(15-13-37)26-17-24(18-35-19-26)32-36-27-16-21(3)28(30(22(4)39)40-33(5,6)7)29(31(27)41-32)23-8-10-25(34)11-9-23;1-19(2)37-12-14-38(15-13-37)26-18-34-17-25(35-26)31-36-24-16-20(3)27(29(21(4)39)40-32(5,6)7)28(30(24)41-31)22-8-10-23(33)11-9-22;1-18-16-24-28(26(20-8-10-21(32)11-9-20)25(18)27(19(2)38)39-31(3,4)5)40-29(34-24)23-12-14-33-30(35-23)37-15-13-22(17-37)36(6)7/h8-14,19-21,31H,15-18H2,1-7H3;6-9,14-17,26,30H,10-13,18-19H2,1-5H3;8-11,16-20,30H,12-15H2,1-7H3;8-11,16-19,29H,12-15H2,1-7H3;8-12,14,16,22,27H,13,15,17H2,1-7H3/t31-;2*30-;29-;22-,27-/m11111/s1
InChIKeyFZVRMMMXYCDONW-BFONWKHASA-N
MW2957.05 g/mol
LogP37.81
Rot. Bonds35

About (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158191797) has the molecular formula C163H190Cl5N21O11S5 and a molecular weight of 2957.05 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID158191797
Molecular FormulaC163H190Cl5N21O11S5
Molecular Weight2957.05 g/mol
Exact Mass2952.20
IUPAC Name(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-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(-c3cccc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CC[C@@H](N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C5COC5)CC4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H40ClN3O2S.C33H37ClN4O3S.C33H39ClN4O2S.C32H38ClN5O2S.C31H36ClN5O2S/c1-21(2)37-15-17-38(18-16-37)27-10-8-9-25(20-27)33-36-28-19-22(3)29(31(23(4)39)40-34(5,6)7)30(32(28)41-33)24-11-13-26(35)14-12-24;1-20-14-27-31(29(22-6-8-24(34)9-7-22)28(20)30(21(2)39)41-33(3,4)5)42-32(36-27)23-15-25(17-35-16-23)37-10-12-38(13-11-37)26-18-40-19-26;1-20(2)37-12-14-38(15-13-37)26-17-24(18-35-19-26)32-36-27-16-21(3)28(30(22(4)39)40-33(5,6)7)29(31(27)41-32)23-8-10-25(34)11-9-23;1-19(2)37-12-14-38(15-13-37)26-18-34-17-25(35-26)31-36-24-16-20(3)27(29(21(4)39)40-32(5,6)7)28(30(24)41-31)22-8-10-23(33)11-9-22;1-18-16-24-28(26(20-8-10-21(32)11-9-20)25(18)27(19(2)38)39-31(3,4)5)40-29(34-24)23-12-14-33-30(35-23)37-15-13-22(17-37)36(6)7/h8-14,19-21,31H,15-18H2,1-7H3;6-9,14-17,26,30H,10-13,18-19H2,1-5H3;8-11,16-20,30H,12-15H2,1-7H3;8-11,16-19,29H,12-15H2,1-7H3;8-12,14,16,22,27H,13,15,17H2,1-7H3/t31-;2*30-;29-;22-,27-/m11111/s1
InChIKeyFZVRMMMXYCDONW-BFONWKHASA-N
XLogP37.81
TPSA314.92 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds35
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002957.05
LogP ≤ 537.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-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)-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-(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
(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
CID 158378439
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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158191797) is (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-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)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-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(-c3cccc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CC[C@@H](N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C5COC5)CC4)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is FZVRMMMXYCDONW-BFONWKHASA-N. The full InChI is InChI=1S/C34H40ClN3O2S.C33H37ClN4O3S.C33H39ClN4O2S.C32H38ClN5O2S.C31H36ClN5O2S/c1-21(2)37-15-17-38(18-16-37)27-10-8-9-25(20-27)33-36-28-19-22(3)29(31(23(4)39)40-34(5,6)7)30(32(28)41-33)24-11-13-26(35)14-12-24;1-20-14-27-31(29(22-6-8-24(34)9-7-22)28(20)30(21(2)39)41-33(3,4)5)42-32(36-27)23-15-25(17-35-16-23)37-10-12-38(13-11-37)26-18-40-19-26;1-20(2)37-12-14-38(15-13-37)26-17-24(18-35-19-26)32-36-27-16-21(3)28(30(22(4)39)40-33(5,6)7)29(31(27)41-32)23-8-10-25(34)11-9-23;1-19(2)37-12-14-38(15-13-37)26-18-34-17-25(35-26)31-36-24-16-20(3)27(29(21(4)39)40-32(5,6)7)28(30(24)41-31)22-8-10-23(33)11-9-22;1-18-16-24-28(26(20-8-10-21(32)11-9-20)25(18)27(19(2)38)39-31(3,4)5)40-29(34-24)23-12-14-33-30(35-23)37-15-13-22(17-37)36(6)7/h8-14,19-21,31H,15-18H2,1-7H3;6-9,14-17,26,30H,10-13,18-19H2,1-5H3;8-11,16-20,30H,12-15H2,1-7H3;8-11,16-19,29H,12-15H2,1-7H3;8-12,14,16,22,27H,13,15,17H2,1-7H3/t31-;2*30-;29-;22-,27-/m11111/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2957.05 g/mol, XLogP of 37.81, 35 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-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-[5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158191797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).