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

C30H28N4O7S — CID 118597088

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

2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 118597088) has the molecular formula C30H28N4O7S and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 118597088
• Molecular Formula: C30H28N4O7S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nn2C(C)=O)cc1OCC(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C30H28N4O7S/c1-17(35)34-22(15-21(33-34)19-13-25(38-3)29(40-5)26(14-19)39-4)18-10-11-23(37-2)24(12-18)41-16-28(36)32-30-31-20-8-6-7-9-27(20)42-30/h6-15H,16H2,1-5H3,(H,31,32,36)
• InChIKey: IPUZRIIGODDKQL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 123.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide (CID 118597088) is 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(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-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide is COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nn2C(C)=O)cc1OCC(=O)Nc1nc2ccccc2s1.

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

The InChIKey is IPUZRIIGODDKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O7S/c1-17(35)34-22(15-21(33-34)19-13-25(38-3)29(40-5)26(14-19)39-4)18-10-11-23(37-2)24(12-18)41-16-28(36)32-30-31-20-8-6-7-9-27(20)42-30/h6-15H,16H2,1-5H3,(H,31,32,36).

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

2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 588.64 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 118597088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).