(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H50ClN5O4S — CID 134468865

About (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134468865) has the molecular formula C41H50ClN5O4S and a molecular weight of 744.40 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134468865
• Molecular Formula: C41H50ClN5O4S
• Molecular Weight: 744.40 g/mol
• Exact Mass: 743.33
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(C)C(C)(C)O)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H50ClN5O4S/c1-23-19-31-37(34(25-9-12-28(42)13-10-25)33(23)36(39(48)49)51-40(3,4)5)52-38(43-31)27-11-14-32-30(20-27)35(44-45(32)8)26-15-17-46(18-16-26)29-21-47(22-29)24(2)41(6,7)50/h9-14,19-20,24,26,29,36,50H,15-18,21-22H2,1-8H3,(H,48,49)/t24?,36-/m0/s1
• InChIKey: LUQSFETWZYRPDW-OJZDPPLVSA-N
• XLogP: 8.44
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.40
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134468865) is (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(C)C(C)(C)O)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LUQSFETWZYRPDW-OJZDPPLVSA-N. The full InChI is InChI=1S/C41H50ClN5O4S/c1-23-19-31-37(34(25-9-12-28(42)13-10-25)33(23)36(39(48)49)51-40(3,4)5)52-38(43-31)27-11-14-32-30(20-27)35(44-45(32)8)26-15-17-46(18-16-26)29-21-47(22-29)24(2)41(6,7)50/h9-14,19-20,24,26,29,36,50H,15-18,21-22H2,1-8H3,(H,48,49)/t24?,36-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 744.40 g/mol, XLogP of 8.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134468865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).