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

C37H41ClN4O4S — CID 134399687

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399687) has the molecular formula C37H41ClN4O4S and a molecular weight of 673.28 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134399687
• Molecular Formula: C37H41ClN4O4S
• Molecular Weight: 673.28 g/mol
• Exact Mass: 672.25
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(C3CCN([C@H]5CCOC5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H41ClN4O4S/c1-21-18-28-34(31(22-6-9-25(38)10-7-22)30(21)33(36(43)44)46-37(2,3)4)47-35(39-28)24-8-11-29-27(19-24)32(40-41(29)5)23-12-15-42(16-13-23)26-14-17-45-20-26/h6-11,18-19,23,26,33H,12-17,20H2,1-5H3,(H,43,44)/t26-,33-/m0/s1
• InChIKey: OVARTEORFVEALX-UBOZLPQGSA-N
• XLogP: 8.39
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.28
LogP ≤ 5	8.39
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-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399687) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CCN([C@H]5CCOC5)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)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OVARTEORFVEALX-UBOZLPQGSA-N. The full InChI is InChI=1S/C37H41ClN4O4S/c1-21-18-28-34(31(22-6-9-25(38)10-7-22)30(21)33(36(43)44)46-37(2,3)4)47-35(39-28)24-8-11-29-27(19-24)32(40-41(29)5)23-12-15-42(16-13-23)26-14-17-45-20-26/h6-11,18-19,23,26,33H,12-17,20H2,1-5H3,(H,43,44)/t26-,33-/m0/s1.

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 673.28 g/mol, XLogP of 8.39, 7 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-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).