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

C34H37ClN4O4S — CID 134817074

About (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-methoxypiperidin-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-methoxypiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134817074) has the molecular formula C34H37ClN4O4S and a molecular weight of 633.21 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-methoxypiperidin-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-methoxypiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134817074
• Molecular Formula: C34H37ClN4O4S
• Molecular Weight: 633.21 g/mol
• Exact Mass: 632.22
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-methoxypiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CON1CCC(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1
• InChI: InChI=1S/C34H37ClN4O4S/c1-19-17-25-31(28(20-7-10-23(35)11-8-20)27(19)30(33(40)41)43-34(2,3)4)44-32(36-25)22-9-12-26-24(18-22)29(37-38(26)5)21-13-15-39(42-6)16-14-21/h7-12,17-18,21,30H,13-16H2,1-6H3,(H,40,41)/t30-/m0/s1
• InChIKey: RUMNNKAXQSBKTN-PMERELPUSA-N
• XLogP: 8.16
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.21
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-methoxypiperidin-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-methoxypiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134817074) is (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-methoxypiperidin-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-methoxypiperidin-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-methoxypiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CON1CCC(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1.

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

The InChIKey is RUMNNKAXQSBKTN-PMERELPUSA-N. The full InChI is InChI=1S/C34H37ClN4O4S/c1-19-17-25-31(28(20-7-10-23(35)11-8-20)27(19)30(33(40)41)43-34(2,3)4)44-32(36-25)22-9-12-26-24(18-22)29(37-38(26)5)21-13-15-39(42-6)16-14-21/h7-12,17-18,21,30H,13-16H2,1-6H3,(H,40,41)/t30-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-methoxypiperidin-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-methoxypiperidin-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 633.21 g/mol, XLogP of 8.16, 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)-2-[3-(1-methoxypiperidin-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 134817074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).