(1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C139H132Cl4F3N17O9S4 — CID 158242478

About (1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158242478) has the molecular formula C139H132Cl4F3N17O9S4 and a molecular weight of 2511.77 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-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-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 158242478
• Molecular Formula: C139H132Cl4F3N17O9S4
• Molecular Weight: 2511.77 g/mol
• Exact Mass: 2507.80
• IUPAC Name: (1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C3CCN(C)CC3)c(=O)n4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C(F)(F)F)c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C)n4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C5CCC5)c4)c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C37H35ClN4O2S.C35H39ClN4O3S.C34H28ClF3N4O2S.C33H30ClN5O2S/c1-21-17-30-35(33(23-9-12-27(38)13-10-23)32(21)34(22(2)43)44-37(3,4)5)45-36(41-30)25-15-16-39-29(19-25)24-11-14-31-26(18-24)20-40-42(31)28-7-6-8-28;1-20-18-26-32(30(22-8-11-24(36)12-9-22)29(20)31(21(2)41)43-35(3,4)5)44-33(37-26)23-10-13-27-28(19-23)40(34(42)39(27)7)25-14-16-38(6)17-15-25;1-18-14-26-31(29(20-6-9-24(35)10-7-20)28(18)30(19(2)43)44-33(3,4)5)45-32(41-26)22-12-13-39-25(16-22)21-8-11-27-23(15-21)17-40-42(27)34(36,37)38;1-18-15-25-31(29(20-7-9-22(34)10-8-20)28(18)30(19(2)40)41-33(3,4)5)42-32(38-25)21-13-14-35-24(16-21)23-11-12-27-26(37-23)17-36-39(27)6/h9-20,28,34H,6-8H2,1-5H3;8-13,18-19,25,31H,14-17H2,1-7H3;6-17,30H,1-5H3;7-17,30H,1-6H3/t34-;31-;2*30-/m1111/s1
• InChIKey: GFSFINOUJYTHCN-UAETZRJVSA-N
• XLogP: 36.44
• TPSA: 291.95 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2511.77
LogP ≤ 5	36.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-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-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158242478) is (1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-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-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-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-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-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(-c3ccc4c(c3)n(C3CCN(C)CC3)c(=O)n4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C(F)(F)F)c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C)n4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C5CCC5)c4)c3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is GFSFINOUJYTHCN-UAETZRJVSA-N. The full InChI is InChI=1S/C37H35ClN4O2S.C35H39ClN4O3S.C34H28ClF3N4O2S.C33H30ClN5O2S/c1-21-17-30-35(33(23-9-12-27(38)13-10-23)32(21)34(22(2)43)44-37(3,4)5)45-36(41-30)25-15-16-39-29(19-25)24-11-14-31-26(18-24)20-40-42(31)28-7-6-8-28;1-20-18-26-32(30(22-8-11-24(36)12-9-22)29(20)31(21(2)41)43-35(3,4)5)44-33(37-26)23-10-13-27-28(19-23)40(34(42)39(27)7)25-14-16-38(6)17-15-25;1-18-14-26-31(29(20-6-9-24(35)10-7-20)28(18)30(19(2)43)44-33(3,4)5)45-32(41-26)22-12-13-39-25(16-22)21-8-11-27-23(15-21)17-40-42(27)34(36,37)38;1-18-15-25-31(29(20-7-9-22(34)10-8-20)28(18)30(19(2)40)41-33(3,4)5)42-32(38-25)21-13-14-35-24(16-21)23-11-12-27-26(37-23)17-36-39(27)6/h9-20,28,34H,6-8H2,1-5H3;8-13,18-19,25,31H,14-17H2,1-7H3;6-17,30H,1-5H3;7-17,30H,1-6H3/t34-;31-;2*30-/m1111/s1.

What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2511.77 g/mol, XLogP of 36.44, 25 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158242478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).