2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide

C30H29FN4O6S — CID 118296734

About 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide

2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 118296734) has the molecular formula C30H29FN4O6S and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 118296734
• Molecular Formula: C30H29FN4O6S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.18
• IUPAC Name: 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc(C2=NN(C(C)=O)C(c3ccc(C)c(OCC(=O)Nc4nc5cc(F)ccc5s4)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C30H29FN4O6S/c1-16-6-7-18(10-24(16)41-15-28(37)33-30-32-22-13-20(31)8-9-27(22)42-30)23-14-21(34-35(23)17(2)36)19-11-25(38-3)29(40-5)26(12-19)39-4/h6-13,23H,14-15H2,1-5H3,(H,32,33,37)
• InChIKey: ADIGUOMDQDOEKQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 111.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 118296734) is 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide is COc1cc(C2=NN(C(C)=O)C(c3ccc(C)c(OCC(=O)Nc4nc5cc(F)ccc5s4)c3)C2)cc(OC)c1OC.

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

The InChIKey is ADIGUOMDQDOEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O6S/c1-16-6-7-18(10-24(16)41-15-28(37)33-30-32-22-13-20(31)8-9-27(22)42-30)23-14-21(34-35(23)17(2)36)19-11-25(38-3)29(40-5)26(12-19)39-4/h6-13,23H,14-15H2,1-5H3,(H,32,33,37).

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

2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 592.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 118296734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).