(2S)-2-[7-(4-chlorophenyl)-2-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H41ClN4O5S — CID 134399630

About (2S)-2-[7-(4-chlorophenyl)-2-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-2-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399630) has the molecular formula C37H41ClN4O5S and a molecular weight of 689.28 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-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-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134399630
• Molecular Formula: C37H41ClN4O5S
• Molecular Weight: 689.28 g/mol
• Exact Mass: 688.25
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4CCO)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H41ClN4O5S/c1-21-17-28-34(31(22-5-8-25(38)9-6-22)30(21)33(36(44)45)47-37(2,3)4)48-35(39-28)24-7-10-29-27(18-24)32(40-42(29)15-16-43)23-11-13-41(14-12-23)26-19-46-20-26/h5-10,17-18,23,26,33,43H,11-16,19-20H2,1-4H3,(H,44,45)/t33-/m0/s1
• InChIKey: FXRWVGCUSKFENM-XIFFEERXSA-N
• XLogP: 7.45
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.28
LogP ≤ 5	7.45
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-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-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-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399630) is (2S)-2-[7-(4-chlorophenyl)-2-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-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-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-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-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4CCO)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-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FXRWVGCUSKFENM-XIFFEERXSA-N. The full InChI is InChI=1S/C37H41ClN4O5S/c1-21-17-28-34(31(22-5-8-25(38)9-6-22)30(21)33(36(44)45)47-37(2,3)4)48-35(39-28)24-7-10-29-27(18-24)32(40-42(29)15-16-43)23-11-13-41(14-12-23)26-19-46-20-26/h5-10,17-18,23,26,33,43H,11-16,19-20H2,1-4H3,(H,44,45)/t33-/m0/s1.

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

(2S)-2-[7-(4-chlorophenyl)-2-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 689.28 g/mol, XLogP of 7.45, 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-[1-(2-hydroxyethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).