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

C36H39ClN4O4S — CID 134816741

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134816741) has the molecular formula C36H39ClN4O4S and a molecular weight of 662.27 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134816741
• Molecular Formula: C36H39ClN4O4S
• Molecular Weight: 662.27 g/mol
• Exact Mass: 661.26
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: [2H]C([2H])([2H])n1nc(C2CCN(C3COC3)CC2)c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21
• InChI: InChI=1S/C36H39ClN4O4S/c1-20-16-27-33(30(21-6-9-24(37)10-7-21)29(20)32(35(42)43)45-36(2,3)4)46-34(38-27)23-8-11-28-26(17-23)31(39-40(28)5)22-12-14-41(15-13-22)25-18-44-19-25/h6-11,16-17,22,25,32H,12-15,18-19H2,1-5H3,(H,42,43)/t32-/m0/s1/i5D3
• InChIKey: RRMWWVMCCINVHZ-BIUNUSSISA-N
• XLogP: 8.00
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.27
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134816741) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is [2H]C([2H])([2H])n1nc(C2CCN(C3COC3)CC2)c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21.

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

The InChIKey is RRMWWVMCCINVHZ-BIUNUSSISA-N. The full InChI is InChI=1S/C36H39ClN4O4S/c1-20-16-27-33(30(21-6-9-24(37)10-7-21)29(20)32(35(42)43)45-36(2,3)4)46-34(38-27)23-8-11-28-26(17-23)31(39-40(28)5)22-12-14-41(15-13-22)25-18-44-19-25/h6-11,16-17,22,25,32H,12-15,18-19H2,1-5H3,(H,42,43)/t32-/m0/s1/i5D3.

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 662.27 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134816741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).