(2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane

C124H142Cl4F3N21O10S4 — CID 158378439

About (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane

(2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane (PubChem CID 158378439) has the molecular formula C124H142Cl4F3N21O10S4 and a molecular weight of 2413.71 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane
• PubChem CID: 158378439
• Molecular Formula: C124H142Cl4F3N21O10S4
• Molecular Weight: 2413.71 g/mol
• Exact Mass: 2409.88
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane
• SMILES: C.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(N4CCNCC4)n3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1
• InChI: InChI=1S/C32H35ClF3N5O2S.C32H37ClN6O3S.C30H34ClN5O3S.C29H32ClN5O2S.CH4/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;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;1-6-35-13-15-36(16-14-35)29-32-12-11-21(34-29)27-33-22-17-18(2)23(25(28(37)38)39-30(3,4)5)24(26(22)40-27)19-7-9-20(31)10-8-19;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;8-13,18,27H,14-17H2,1-7H3;7-12,17,25H,6,13-16H2,1-5H3,(H,37,38);6-11,16,25,31H,12-15H2,1-5H3;1H4/t20?,27-;27-;2*25-;/m1101./s1
• InChIKey: GVMJEZCPKQSYSC-UYXDNKALSA-N
• XLogP: 27.87
• TPSA: 335.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.71
LogP ≤ 5	27.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane (CID 158378439) is (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane is C.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(N4CCNCC4)n3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane?

The InChIKey is GVMJEZCPKQSYSC-UYXDNKALSA-N. The full InChI is InChI=1S/C32H35ClF3N5O2S.C32H37ClN6O3S.C30H34ClN5O3S.C29H32ClN5O2S.CH4/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;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;1-6-35-13-15-36(16-14-35)29-32-12-11-21(34-29)27-33-22-17-18(2)23(25(28(37)38)39-30(3,4)5)24(26(22)40-27)19-7-9-20(31)10-8-19;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;8-13,18,27H,14-17H2,1-7H3;7-12,17,25H,6,13-16H2,1-5H3,(H,37,38);6-11,16,25,31H,12-15H2,1-5H3;1H4/t20?,27-;27-;2*25-;/m1101./s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane?

(2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane has a molecular weight of 2413.71 g/mol, XLogP of 27.87, 26 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-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;methane is sourced from PubChem (CID 158378439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).