(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C120H134Cl3N13O10S3 — CID 159211635

About (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 159211635) has the molecular formula C120H134Cl3N13O10S3 and a molecular weight of 2121.03 g/mol. Its IUPAC name is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 159211635
• Molecular Formula: C120H134Cl3N13O10S3
• Molecular Weight: 2121.03 g/mol
• Exact Mass: 2117.86
• IUPAC Name: (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CC(=O)N1CC(N2CCC(c3nn(C4CC4)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CCC5)CC3)nn4C3CC3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CCC5)CC3)nn4C3CC3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H47ClN4O3S.C40H44ClN5O4S.C39H43ClN4O3S/c1-6-48-40(47)37(49-41(3,4)5)34-24(2)22-32-38(35(34)25-10-13-28(42)14-11-25)50-39(43-32)27-12-17-33-31(23-27)36(44-46(33)30-15-16-30)26-18-20-45(21-19-26)29-8-7-9-29;1-22-18-31-37(34(24-6-9-27(41)10-7-24)33(22)36(39(48)49)50-40(3,4)5)51-38(42-31)26-8-13-32-30(19-26)35(43-46(32)28-11-12-28)25-14-16-44(17-15-25)29-20-45(21-29)23(2)47;1-22-20-30-36(33(23-8-11-26(40)12-9-23)32(22)35(38(45)46)47-39(2,3)4)48-37(41-30)25-10-15-31-29(21-25)34(42-44(31)28-13-14-28)24-16-18-43(19-17-24)27-6-5-7-27/h10-14,17,22-23,26,29-30,37H,6-9,15-16,18-21H2,1-5H3;6-10,13,18-19,25,28-29,36H,11-12,14-17,20-21H2,1-5H3,(H,48,49);8-12,15,20-21,24,27-28,35H,5-7,13-14,16-19H2,1-4H3,(H,45,46)/t37-;36-;35-/m000/s1
• InChIKey: KQOGSQCSGSJXLR-KJFUYKKYSA-N
• XLogP: 29.00
• TPSA: 250.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.03
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 159211635) is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CC(=O)N1CC(N2CCC(c3nn(C4CC4)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CCC5)CC3)nn4C3CC3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CCC5)CC3)nn4C3CC3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is KQOGSQCSGSJXLR-KJFUYKKYSA-N. The full InChI is InChI=1S/C41H47ClN4O3S.C40H44ClN5O4S.C39H43ClN4O3S/c1-6-48-40(47)37(49-41(3,4)5)34-24(2)22-32-38(35(34)25-10-13-28(42)14-11-25)50-39(43-32)27-12-17-33-31(23-27)36(44-46(33)30-15-16-30)26-18-20-45(21-19-26)29-8-7-9-29;1-22-18-31-37(34(24-6-9-27(41)10-7-24)33(22)36(39(48)49)50-40(3,4)5)51-38(42-31)26-8-13-32-30(19-26)35(43-46(32)28-11-12-28)25-14-16-44(17-15-25)29-20-45(21-29)23(2)47;1-22-20-30-36(33(23-8-11-26(40)12-9-23)32(22)35(38(45)46)47-39(2,3)4)48-37(41-30)25-10-15-31-29(21-25)34(42-44(31)28-13-14-28)24-16-18-43(19-17-24)27-6-5-7-27/h10-14,17,22-23,26,29-30,37H,6-9,15-16,18-21H2,1-5H3;6-10,13,18-19,25,28-29,36H,11-12,14-17,20-21H2,1-5H3,(H,48,49);8-12,15,20-21,24,27-28,35H,5-7,13-14,16-19H2,1-4H3,(H,45,46)/t37-;36-;35-/m000/s1.

What are the key properties of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2121.03 g/mol, XLogP of 29.00, 25 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 159211635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).