(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C188H216Cl6N24O13S9 — CID 157107226

IUPAC(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-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(-c3cccc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc(N4CCN(C(C)C)CC4)s3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C5COC5)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3csc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ncc(N4CCN(C(C)C)CC4)s3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ncc4c(n3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H40ClN3O2S.C33H37ClN4O3S.3C31H37ClN4O2S2.C28H28ClN5O2S/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;1-18(2)35-12-14-36(15-13-35)24-17-33-29(39-24)30-34-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-30)21-8-10-22(32)11-9-21;1-18(2)35-12-14-36(15-13-35)30-34-24(17-39-30)29-33-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-29)21-8-10-22(32)11-9-21;1-18(2)35-12-14-36(15-13-35)30-33-17-24(39-30)29-34-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-29)21-8-10-22(32)11-9-21;1-14-12-19-25(37-27(31-19)26-30-13-20-23(32-26)15(2)33-34(20)7)22(17-8-10-18(29)11-9-17)21(14)24(16(3)35)36-28(4,5)6/h8-14,19-21,31H,15-18H2,1-7H3;6-9,14-17,26,30H,10-13,18-19H2,1-5H3;3*8-11,16-18,27H,12-15H2,1-7H3;8-13,24H,1-7H3/t31-;30-;3*27-;24-/m111111/s1
InChIKeyAGKXSDJODJVJPG-LOBNYJEYSA-N
MW3521.27 g/mol
LogP46.62
Rot. Bonds40

About (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 157107226) has the molecular formula C188H216Cl6N24O13S9 and a molecular weight of 3521.27 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-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-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID157107226
Molecular FormulaC188H216Cl6N24O13S9
Molecular Weight3521.27 g/mol
Exact Mass3515.26
IUPAC Name(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-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(-c3cccc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc(N4CCN(C(C)C)CC4)s3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C5COC5)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3csc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ncc(N4CCN(C(C)C)CC4)s3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ncc4c(n3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H40ClN3O2S.C33H37ClN4O3S.3C31H37ClN4O2S2.C28H28ClN5O2S/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;1-18(2)35-12-14-36(15-13-35)24-17-33-29(39-24)30-34-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-30)21-8-10-22(32)11-9-21;1-18(2)35-12-14-36(15-13-35)30-34-24(17-39-30)29-33-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-29)21-8-10-22(32)11-9-21;1-18(2)35-12-14-36(15-13-35)30-33-17-24(39-30)29-34-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-29)21-8-10-22(32)11-9-21;1-14-12-19-25(37-27(31-19)26-30-13-20-23(32-26)15(2)33-34(20)7)22(17-8-10-18(29)11-9-17)21(14)24(16(3)35)36-28(4,5)6/h8-14,19-21,31H,15-18H2,1-7H3;6-9,14-17,26,30H,10-13,18-19H2,1-5H3;3*8-11,16-18,27H,12-15H2,1-7H3;8-13,24H,1-7H3/t31-;30-;3*27-;24-/m111111/s1
InChIKeyAGKXSDJODJVJPG-LOBNYJEYSA-N
XLogP46.62
TPSA371.93 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds40
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003521.27
LogP ≤ 546.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Analyze (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-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-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-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-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 157107226) is (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-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-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-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-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-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(-c3cccc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc(N4CCN(C(C)C)CC4)s3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C5COC5)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3csc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ncc(N4CCN(C(C)C)CC4)s3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ncc4c(n3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is AGKXSDJODJVJPG-LOBNYJEYSA-N. The full InChI is InChI=1S/C34H40ClN3O2S.C33H37ClN4O3S.3C31H37ClN4O2S2.C28H28ClN5O2S/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;1-18(2)35-12-14-36(15-13-35)24-17-33-29(39-24)30-34-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-30)21-8-10-22(32)11-9-21;1-18(2)35-12-14-36(15-13-35)30-34-24(17-39-30)29-33-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-29)21-8-10-22(32)11-9-21;1-18(2)35-12-14-36(15-13-35)30-33-17-24(39-30)29-34-23-16-19(3)25(27(20(4)37)38-31(5,6)7)26(28(23)40-29)21-8-10-22(32)11-9-21;1-14-12-19-25(37-27(31-19)26-30-13-20-23(32-26)15(2)33-34(20)7)22(17-8-10-18(29)11-9-17)21(14)24(16(3)35)36-28(4,5)6/h8-14,19-21,31H,15-18H2,1-7H3;6-9,14-17,26,30H,10-13,18-19H2,1-5H3;3*8-11,16-18,27H,12-15H2,1-7H3;8-13,24H,1-7H3/t31-;30-;3*27-;24-/m111111/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 3521.27 g/mol, XLogP of 46.62, 40 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-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-[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-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-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-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-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)-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 157107226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).