(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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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

C185H211Cl6F3N30O12S6 — CID 158700179

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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCCN(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(N4CCNCC4)n3)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(-c3ccnc(N4CC[C@H](N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1
InChIInChI=1S/C32H35ClF3N5O2S.4C31H36ClN5O2S.C29H32ClN5O2S/c1-18-17-24-28(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;2*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;1-19-18-24-28(26(21-8-10-22(32)11-9-21)25(19)27(20(2)38)39-31(3,4)5)40-29(34-24)23-12-13-33-30(35-23)37-15-7-14-36(6)16-17-37;1-7-36-14-16-37(17-15-36)30-33-13-12-23(35-30)29-34-24-18-19(2)25(27(20(3)38)39-31(4,5)6)26(28(24)40-29)21-8-10-22(32)11-9-21;1-17-16-22-26(38-27(33-22)21-10-11-32-28(34-21)35-14-12-31-13-15-35)24(19-6-8-20(30)9-7-19)23(17)25(18(2)36)37-29(3,4)5/h7-12,17,20,27H,13-16H2,1-6H3;2*8-12,14,16,22,27H,13,15,17H2,1-7H3;2*8-13,18,27H,7,14-17H2,1-6H3;6-11,16,25,31H,12-15H2,1-5H3/t20?,27-;22-,27+;22-,27-;2*27-;25-/m101111/s1
InChIKeyIHLFPLXDDGJZEU-IVFJAEJWSA-N
MW3509.03 g/mol
LogP42.01
Rot. Bonds40

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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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

(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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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 (PubChem CID 158700179) has the molecular formula C185H211Cl6F3N30O12S6 and a molecular weight of 3509.03 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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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.

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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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
PubChem CID158700179
Molecular FormulaC185H211Cl6F3N30O12S6
Molecular Weight3509.03 g/mol
Exact Mass3503.32
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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCCN(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(N4CCNCC4)n3)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(-c3ccnc(N4CC[C@H](N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1
InChIInChI=1S/C32H35ClF3N5O2S.4C31H36ClN5O2S.C29H32ClN5O2S/c1-18-17-24-28(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;2*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;1-19-18-24-28(26(21-8-10-22(32)11-9-21)25(19)27(20(2)38)39-31(3,4)5)40-29(34-24)23-12-13-33-30(35-23)37-15-7-14-36(6)16-17-37;1-7-36-14-16-37(17-15-36)30-33-13-12-23(35-30)29-34-24-18-19(2)25(27(20(3)38)39-31(4,5)6)26(28(24)40-29)21-8-10-22(32)11-9-21;1-17-16-22-26(38-27(33-22)21-10-11-32-28(34-21)35-14-12-31-13-15-35)24(19-6-8-20(30)9-7-19)23(17)25(18(2)36)37-29(3,4)5/h7-12,17,20,27H,13-16H2,1-6H3;2*8-12,14,16,22,27H,13,15,17H2,1-7H3;2*8-13,18,27H,7,14-17H2,1-6H3;6-11,16,25,31H,12-15H2,1-5H3/t20?,27-;22-,27+;22-,27-;2*27-;25-/m101111/s1
InChIKeyIHLFPLXDDGJZEU-IVFJAEJWSA-N
XLogP42.01
TPSA437.49 Ų
H-Bond Donors1
H-Bond Acceptors48
Rotatable Bonds40
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003509.03
LogP ≤ 542.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1048

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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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 with MolForge

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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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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?
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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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 (CID 158700179) 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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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.
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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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?
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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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 is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCCN(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(N4CCNCC4)n3)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(-c3ccnc(N4CC[C@H](N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(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-[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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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?
The InChIKey is IHLFPLXDDGJZEU-IVFJAEJWSA-N. The full InChI is InChI=1S/C32H35ClF3N5O2S.4C31H36ClN5O2S.C29H32ClN5O2S/c1-18-17-24-28(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;2*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;1-19-18-24-28(26(21-8-10-22(32)11-9-21)25(19)27(20(2)38)39-31(3,4)5)40-29(34-24)23-12-13-33-30(35-23)37-15-7-14-36(6)16-17-37;1-7-36-14-16-37(17-15-36)30-33-13-12-23(35-30)29-34-24-18-19(2)25(27(20(3)38)39-31(4,5)6)26(28(24)40-29)21-8-10-22(32)11-9-21;1-17-16-22-26(38-27(33-22)21-10-11-32-28(34-21)35-14-12-31-13-15-35)24(19-6-8-20(30)9-7-19)23(17)25(18(2)36)37-29(3,4)5/h7-12,17,20,27H,13-16H2,1-6H3;2*8-12,14,16,22,27H,13,15,17H2,1-7H3;2*8-13,18,27H,7,14-17H2,1-6H3;6-11,16,25,31H,12-15H2,1-5H3/t20?,27-;22-,27+;22-,27-;2*27-;25-/m101111/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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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?
(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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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 has a molecular weight of 3509.03 g/mol, XLogP of 42.01, 40 rotatable bonds, 1 hydrogen bond donors, and 48 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)-2-[2-[(3S)-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)-2-[2-(4-ethylpiperazin-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-(4-methyl-1,4-diazepan-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-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 is sourced from PubChem (CID 158700179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).