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

C34H37ClN4O3S — CID 90009033

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

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90009033) has the molecular formula C34H37ClN4O3S and a molecular weight of 617.22 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90009033
• Molecular Formula: C34H37ClN4O3S
• Molecular Weight: 617.22 g/mol
• Exact Mass: 616.23
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-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)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H37ClN4O3S/c1-19-17-25-31(28(20-7-10-23(35)11-8-20)27(19)30(33(40)41)42-34(2,3)4)43-32(36-25)22-9-12-26-24(18-22)29(37-39(26)6)21-13-15-38(5)16-14-21/h7-12,17-18,21,30H,13-16H2,1-6H3,(H,40,41)
• InChIKey: NQPGPNIWPPNJIR-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.22
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90009033) is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-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)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is NQPGPNIWPPNJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3S/c1-19-17-25-31(28(20-7-10-23(35)11-8-20)27(19)30(33(40)41)42-34(2,3)4)43-32(36-25)22-9-12-26-24(18-22)29(37-39(26)6)21-13-15-38(5)16-14-21/h7-12,17-18,21,30H,13-16H2,1-6H3,(H,40,41).

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

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 617.22 g/mol, XLogP of 8.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90009033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).