2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

C32H32N4O6S — CID 118296750

About 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 118296750) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 118296750
• Molecular Formula: C32H32N4O6S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.20
• IUPAC Name: 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc(-c2cc(-c3ccc(C)c(OCC(=O)Nc4nc5cc(C)c(C)cc5s4)c3)n(C(C)=O)n2)cc(OC)c1OC
• InChI: InChI=1S/C32H32N4O6S/c1-17-8-9-21(12-26(17)42-16-30(38)34-32-33-24-10-18(2)19(3)11-29(24)43-32)25-15-23(35-36(25)20(4)37)22-13-27(39-5)31(41-7)28(14-22)40-6/h8-15H,16H2,1-7H3,(H,33,34,38)
• InChIKey: LQMKLGAFMOABIC-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 113.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 118296750) is 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is COc1cc(-c2cc(-c3ccc(C)c(OCC(=O)Nc4nc5cc(C)c(C)cc5s4)c3)n(C(C)=O)n2)cc(OC)c1OC.

What is the InChIKey of 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is LQMKLGAFMOABIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-17-8-9-21(12-26(17)42-16-30(38)34-32-33-24-10-18(2)19(3)11-29(24)43-32)25-15-23(35-36(25)20(4)37)22-13-27(39-5)31(41-7)28(14-22)40-6/h8-15H,16H2,1-7H3,(H,33,34,38).

What are the key properties of 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?

2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 600.70 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 118296750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).