(1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C196H234Cl6N30O12S6 — CID 157072485

IUPAC(1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-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(C)(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)C[C@@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)C[C@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)C[C@@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C5CC5)CC4)n3)sc2c1-c1ccc(Cl)cc1.CCC(CC)N1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1
InChIInChI=1S/C34H42ClN5O2S.3C33H40ClN5O2S.C32H36ClN5O2S.C31H36ClN5O2S/c1-8-25(9-2)39-16-18-40(19-17-39)33-36-15-14-26(38-33)32-37-27-20-21(3)28(30(22(4)41)42-34(5,6)7)29(31(27)43-32)23-10-12-24(35)13-11-23;1-20-19-25-29(27(22-9-11-23(34)12-10-22)26(20)28(21(2)40)41-33(6,7)8)42-30(36-25)24-13-14-35-31(37-24)38-15-17-39(18-16-38)32(3,4)5;2*1-19(2)38-15-16-39(21(4)18-38)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;1-19-18-25-29(27(21-6-8-22(33)9-7-21)26(19)28(20(2)39)40-32(3,4)5)41-30(35-25)24-12-13-34-31(36-24)38-16-14-37(15-17-38)23-10-11-23;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)17-19(37)2/h10-15,20,25,30H,8-9,16-19H2,1-7H3;9-14,19,28H,15-18H2,1-8H3;2*9-14,17,19,21,29H,15-16,18H2,1-8H3;6-9,12-13,18,23,28H,10-11,14-17H2,1-5H3;8-13,16,19,27H,14-15,17H2,1-7H3/t30-;28-;21-,29+;21-,29-;28-;19-,27+/m110110/s1
InChIKeyACOZJCJPKCWDAN-NJCDJYQOSA-N
MW3607.35 g/mol
LogP45.46
Rot. Bonds42

About (1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 157072485) has the molecular formula C196H234Cl6N30O12S6 and a molecular weight of 3607.35 g/mol. Its IUPAC name is (1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-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-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID157072485
Molecular FormulaC196H234Cl6N30O12S6
Molecular Weight3607.35 g/mol
Exact Mass3601.51
IUPAC Name(1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-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(C)(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)C[C@@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)C[C@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)C[C@@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C5CC5)CC4)n3)sc2c1-c1ccc(Cl)cc1.CCC(CC)N1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1
InChIInChI=1S/C34H42ClN5O2S.3C33H40ClN5O2S.C32H36ClN5O2S.C31H36ClN5O2S/c1-8-25(9-2)39-16-18-40(19-17-39)33-36-15-14-26(38-33)32-37-27-20-21(3)28(30(22(4)41)42-34(5,6)7)29(31(27)43-32)23-10-12-24(35)13-11-23;1-20-19-25-29(27(22-9-11-23(34)12-10-22)26(20)28(21(2)40)41-33(6,7)8)42-30(36-25)24-13-14-35-31(37-24)38-15-17-39(18-16-38)32(3,4)5;2*1-19(2)38-15-16-39(21(4)18-38)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;1-19-18-25-29(27(21-6-8-22(33)9-7-21)26(19)28(20(2)39)40-32(3,4)5)41-30(35-25)24-12-13-34-31(36-24)38-16-14-37(15-17-38)23-10-11-23;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)17-19(37)2/h10-15,20,25,30H,8-9,16-19H2,1-7H3;9-14,19,28H,15-18H2,1-8H3;2*9-14,17,19,21,29H,15-16,18H2,1-8H3;6-9,12-13,18,23,28H,10-11,14-17H2,1-5H3;8-13,16,19,27H,14-15,17H2,1-7H3/t30-;28-;21-,29+;21-,29-;28-;19-,27+/m110110/s1
InChIKeyACOZJCJPKCWDAN-NJCDJYQOSA-N
XLogP45.46
TPSA428.70 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds42
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003607.35
LogP ≤ 545.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Analyze (1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-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-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-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-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 157072485) is (1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-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-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-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-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-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(C)(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)C[C@@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)C[C@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)C[C@@H]4C)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C5CC5)CC4)n3)sc2c1-c1ccc(Cl)cc1.CCC(CC)N1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1.
What is the InChIKey of (1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is ACOZJCJPKCWDAN-NJCDJYQOSA-N. The full InChI is InChI=1S/C34H42ClN5O2S.3C33H40ClN5O2S.C32H36ClN5O2S.C31H36ClN5O2S/c1-8-25(9-2)39-16-18-40(19-17-39)33-36-15-14-26(38-33)32-37-27-20-21(3)28(30(22(4)41)42-34(5,6)7)29(31(27)43-32)23-10-12-24(35)13-11-23;1-20-19-25-29(27(22-9-11-23(34)12-10-22)26(20)28(21(2)40)41-33(6,7)8)42-30(36-25)24-13-14-35-31(37-24)38-15-17-39(18-16-38)32(3,4)5;2*1-19(2)38-15-16-39(21(4)18-38)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;1-19-18-25-29(27(21-6-8-22(33)9-7-21)26(19)28(20(2)39)40-32(3,4)5)41-30(35-25)24-12-13-34-31(36-24)38-16-14-37(15-17-38)23-10-11-23;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)17-19(37)2/h10-15,20,25,30H,8-9,16-19H2,1-7H3;9-14,19,28H,15-18H2,1-8H3;2*9-14,17,19,21,29H,15-16,18H2,1-8H3;6-9,12-13,18,23,28H,10-11,14-17H2,1-5H3;8-13,16,19,27H,14-15,17H2,1-7H3/t30-;28-;21-,29+;21-,29-;28-;19-,27+/m110110/s1.
What are the key properties of (1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 3607.35 g/mol, XLogP of 45.46, 42 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[2-(4-tert-butylpiperazin-1-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-[2-(4-cyclopropylpiperazin-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-[(2S)-2,4-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)-5-methyl-2-[2-[(2R)-2-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-[(2S)-2-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-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 157072485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).