(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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

C192H224Cl6F3N31O13S6 — CID 158419975

IUPAC(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(=O)N(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C(F)(F)F)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)[C@@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)[C@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)[C@@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)[C@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/2C33H40ClN5O2S.C32H35ClF3N5O2S.C32H37ClN6O3S.2C31H36ClN5O2S/c2*1-19(2)39-16-15-38(18-21(39)4)32-35-14-13-25(37-32)31-36-26-17-20(3)27(29(22(5)40)41-33(6,7)8)28(30(26)42-31)23-9-11-24(34)12-10-23;1-18-17-24-28(26(21-7-9-22(33)10-8-21)25(18)27(19(2)42)43-31(4,5)6)44-29(38-24)23-11-12-37-30(39-23)41-15-13-40(14-16-41)20(3)32(34,35)36;1-19-18-24-28(26(21-8-10-22(33)11-9-21)25(19)27(20(2)40)42-32(3,4)5)43-29(35-24)23-12-13-34-30(36-23)38-14-16-39(17-15-38)31(41)37(6)7;2*1-18-16-24-28(26(21-8-10-22(32)11-9-21)25(18)27(20(3)38)39-31(4,5)6)40-29(34-24)23-12-13-33-30(35-23)37-15-14-36(7)19(2)17-37/h2*9-14,17,19,21,29H,15-16,18H2,1-8H3;7-12,17,20,27H,13-16H2,1-6H3;8-13,18,27H,14-17H2,1-7H3;2*8-13,16,19,27H,14-15,17H2,1-7H3/t21-,29+;21-,29-;20?,27-;27-;19-,27+;19-,27-/m011101/s1
InChIKeyHAJHZDGVLLBDST-JQRHBTJASA-N
MW3636.22 g/mol
LogP43.96
Rot. Bonds39

About (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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

(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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 (PubChem CID 158419975) has the molecular formula C192H224Cl6F3N31O13S6 and a molecular weight of 3636.22 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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.

Molecular Properties

Compound Name(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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
PubChem CID158419975
Molecular FormulaC192H224Cl6F3N31O13S6
Molecular Weight3636.22 g/mol
Exact Mass3630.42
IUPAC Name(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(=O)N(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C(F)(F)F)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)[C@@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)[C@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)[C@@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)[C@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/2C33H40ClN5O2S.C32H35ClF3N5O2S.C32H37ClN6O3S.2C31H36ClN5O2S/c2*1-19(2)39-16-15-38(18-21(39)4)32-35-14-13-25(37-32)31-36-26-17-20(3)27(29(22(5)40)41-33(6,7)8)28(30(26)42-31)23-9-11-24(34)12-10-23;1-18-17-24-28(26(21-7-9-22(33)10-8-21)25(18)27(19(2)42)43-31(4,5)6)44-29(38-24)23-11-12-37-30(39-23)41-15-13-40(14-16-41)20(3)32(34,35)36;1-19-18-24-28(26(21-8-10-22(33)11-9-21)25(19)27(20(2)40)42-32(3,4)5)43-29(35-24)23-12-13-34-30(36-23)38-14-16-39(17-15-38)31(41)37(6)7;2*1-18-16-24-28(26(21-8-10-22(32)11-9-21)25(18)27(20(3)38)39-31(4,5)6)40-29(34-24)23-12-13-33-30(35-23)37-15-14-36(7)19(2)17-37/h2*9-14,17,19,21,29H,15-16,18H2,1-8H3;7-12,17,20,27H,13-16H2,1-6H3;8-13,18,27H,14-17H2,1-7H3;2*8-13,16,19,27H,14-15,17H2,1-7H3/t21-,29+;21-,29-;20?,27-;27-;19-,27+;19-,27-/m011101/s1
InChIKeyHAJHZDGVLLBDST-JQRHBTJASA-N
XLogP43.96
TPSA449.01 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds39
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003636.22
LogP ≤ 543.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Analyze (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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?
The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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 (CID 158419975) is (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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.
What is the SMILES notation for (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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?
The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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 is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(=O)N(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C(F)(F)F)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)[C@@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)[C@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)[C@@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)[C@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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?
The InChIKey is HAJHZDGVLLBDST-JQRHBTJASA-N. The full InChI is InChI=1S/2C33H40ClN5O2S.C32H35ClF3N5O2S.C32H37ClN6O3S.2C31H36ClN5O2S/c2*1-19(2)39-16-15-38(18-21(39)4)32-35-14-13-25(37-32)31-36-26-17-20(3)27(29(22(5)40)41-33(6,7)8)28(30(26)42-31)23-9-11-24(34)12-10-23;1-18-17-24-28(26(21-7-9-22(33)10-8-21)25(18)27(19(2)42)43-31(4,5)6)44-29(38-24)23-11-12-37-30(39-23)41-15-13-40(14-16-41)20(3)32(34,35)36;1-19-18-24-28(26(21-8-10-22(33)11-9-21)25(19)27(20(2)40)42-32(3,4)5)43-29(35-24)23-12-13-34-30(36-23)38-14-16-39(17-15-38)31(41)37(6)7;2*1-18-16-24-28(26(21-8-10-22(32)11-9-21)25(18)27(20(3)38)39-31(4,5)6)40-29(34-24)23-12-13-33-30(35-23)37-15-14-36(7)19(2)17-37/h2*9-14,17,19,21,29H,15-16,18H2,1-8H3;7-12,17,20,27H,13-16H2,1-6H3;8-13,18,27H,14-17H2,1-7H3;2*8-13,16,19,27H,14-15,17H2,1-7H3/t21-,29+;21-,29-;20?,27-;27-;19-,27+;19-,27-/m011101/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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?
(1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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 has a molecular weight of 3636.22 g/mol, XLogP of 43.96, 39 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-2-[2-[(3S)-3,4-dimethylpiperazin-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)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;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-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-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 is sourced from PubChem (CID 158419975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).