(1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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

C207H218Cl6F3N30O12S6+ — CID 158411638

IUPAC(1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CC[N+](C)(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc(C)c(-c4ccc5c(cnn5C)n4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCN(C)[C@@H](c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCN(C)[C@H](c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H39ClF3N5O2S.C35H41ClN5O2S.2C34H38ClN5O2S.C34H32ClN5O2S.C34H30ClN5O2S/c1-20-18-27-32(30(23-8-11-25(37)12-9-23)29(20)31(21(2)46)47-35(4,5)6)48-34(41-27)24-10-13-28-26(19-24)33(42-43(28)7)45-16-14-44(15-17-45)22(3)36(38,39)40;1-21-19-27-32(30(23-9-12-25(36)13-10-23)29(21)31(22(2)42)43-35(3,4)5)44-34(37-27)24-11-14-28-26(20-24)33(38-39(28)6)40-15-17-41(7,8)18-16-40;2*1-20-16-26-32(30(22-8-11-25(35)12-9-22)29(20)31(21(2)41)42-34(3,4)5)43-33(37-26)40-15-14-38(6)28(19-40)23-10-13-27-24(17-23)18-36-39(27)7;1-18-14-26-32(30(21-8-10-23(35)11-9-21)29(18)31(20(3)41)42-34(4,5)6)43-33(39-26)22-15-24(19(2)36-16-22)25-12-13-28-27(38-25)17-37-40(28)7;1-18-16-26-31(29(20-6-10-23(35)11-7-20)28(18)30(19(2)41)42-34(3,4)5)43-33(40-26)25-14-15-37-32(39-25)22-8-12-24-21(17-22)9-13-27(36)38-24/h8-13,18-19,22,31H,14-17H2,1-7H3;9-14,19-20,31H,15-18H2,1-8H3;2*8-13,16-18,28,31H,14-15,19H2,1-7H3;8-17,31H,1-7H3;6-17,30H,1-5H3,(H2,36,38)/q;+1;;;;/t22?,31-;31-;28-,31+;28-,31-;31-;30-/m110111/s1
InChIKeyGZJROHRUPIXEJA-KHNQOURRSA-N
MW3780.33 g/mol
LogP49.63
Rot. Bonds37

About (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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

(1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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 (PubChem CID 158411638) has the molecular formula C207H218Cl6F3N30O12S6+ and a molecular weight of 3780.33 g/mol. Its IUPAC name is (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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.

Molecular Properties

Compound Name(1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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
PubChem CID158411638
Molecular FormulaC207H218Cl6F3N30O12S6+
Molecular Weight3780.33 g/mol
Exact Mass3774.38
IUPAC Name(1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CC[N+](C)(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc(C)c(-c4ccc5c(cnn5C)n4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCN(C)[C@@H](c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCN(C)[C@H](c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H39ClF3N5O2S.C35H41ClN5O2S.2C34H38ClN5O2S.C34H32ClN5O2S.C34H30ClN5O2S/c1-20-18-27-32(30(23-8-11-25(37)12-9-23)29(20)31(21(2)46)47-35(4,5)6)48-34(41-27)24-10-13-28-26(19-24)33(42-43(28)7)45-16-14-44(15-17-45)22(3)36(38,39)40;1-21-19-27-32(30(23-9-12-25(36)13-10-23)29(21)31(22(2)42)43-35(3,4)5)44-34(37-27)24-11-14-28-26(20-24)33(38-39(28)6)40-15-17-41(7,8)18-16-40;2*1-20-16-26-32(30(22-8-11-25(35)12-9-22)29(20)31(21(2)41)42-34(3,4)5)43-33(37-26)40-15-14-38(6)28(19-40)23-10-13-27-24(17-23)18-36-39(27)7;1-18-14-26-32(30(21-8-10-23(35)11-9-21)29(18)31(20(3)41)42-34(4,5)6)43-33(39-26)22-15-24(19(2)36-16-22)25-12-13-28-27(38-25)17-37-40(28)7;1-18-16-26-31(29(20-6-10-23(35)11-7-20)28(18)30(19(2)41)42-34(3,4)5)43-33(40-26)25-14-15-37-32(39-25)22-8-12-24-21(17-22)9-13-27(36)38-24/h8-13,18-19,22,31H,14-17H2,1-7H3;9-14,19-20,31H,15-18H2,1-8H3;2*8-13,16-18,28,31H,14-15,19H2,1-7H3;8-17,31H,1-7H3;6-17,30H,1-5H3,(H2,36,38)/q;+1;;;;/t22?,31-;31-;28-,31+;28-,31-;31-;30-/m110111/s1
InChIKeyGZJROHRUPIXEJA-KHNQOURRSA-N
XLogP49.63
TPSA437.39 Ų
H-Bond Donors1
H-Bond Acceptors47
Rotatable Bonds37
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003780.33
LogP ≤ 549.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1047

Analyze (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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?
The IUPAC name of (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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 158411638) is (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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.
What is the SMILES notation for (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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?
The canonical SMILES for (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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 is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CC[N+](C)(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc(C)c(-c4ccc5c(cnn5C)n4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCN(C)[C@@H](c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCN(C)[C@H](c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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?
The InChIKey is GZJROHRUPIXEJA-KHNQOURRSA-N. The full InChI is InChI=1S/C36H39ClF3N5O2S.C35H41ClN5O2S.2C34H38ClN5O2S.C34H32ClN5O2S.C34H30ClN5O2S/c1-20-18-27-32(30(23-8-11-25(37)12-9-23)29(20)31(21(2)46)47-35(4,5)6)48-34(41-27)24-10-13-28-26(19-24)33(42-43(28)7)45-16-14-44(15-17-45)22(3)36(38,39)40;1-21-19-27-32(30(23-9-12-25(36)13-10-23)29(21)31(22(2)42)43-35(3,4)5)44-34(37-27)24-11-14-28-26(20-24)33(38-39(28)6)40-15-17-41(7,8)18-16-40;2*1-20-16-26-32(30(22-8-11-25(35)12-9-22)29(20)31(21(2)41)42-34(3,4)5)43-33(37-26)40-15-14-38(6)28(19-40)23-10-13-27-24(17-23)18-36-39(27)7;1-18-14-26-32(30(21-8-10-23(35)11-9-21)29(18)31(20(3)41)42-34(4,5)6)43-33(39-26)22-15-24(19(2)36-16-22)25-12-13-28-27(38-25)17-37-40(28)7;1-18-16-26-31(29(20-6-10-23(35)11-7-20)28(18)30(19(2)41)42-34(3,4)5)43-33(40-26)25-14-15-37-32(39-25)22-8-12-24-21(17-22)9-13-27(36)38-24/h8-13,18-19,22,31H,14-17H2,1-7H3;9-14,19-20,31H,15-18H2,1-8H3;2*8-13,16-18,28,31H,14-15,19H2,1-7H3;8-17,31H,1-7H3;6-17,30H,1-5H3,(H2,36,38)/q;+1;;;;/t22?,31-;31-;28-,31+;28-,31-;31-;30-/m110111/s1.
What are the key properties of (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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?
(1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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 has a molecular weight of 3780.33 g/mol, XLogP of 49.63, 37 rotatable bonds, 1 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(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-[(3S)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[(3R)-4-methyl-3-(1-methylindazol-5-yl)piperazin-1-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-methyl-5-(1-methylpyrazolo[4,5-b]pyridin-5-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-[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 is sourced from PubChem (CID 158411638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).