N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide

C21H19FN4O2S — CID 30461579

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30461579) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
• PubChem CID: 30461579
• Molecular Formula: C21H19FN4O2S
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.12
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
• SMILES: Cc1ccc(OCC(=O)N(CCn2cccn2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C21H19FN4O2S/c1-15-3-6-17(7-4-15)28-14-20(27)26(12-11-25-10-2-9-23-25)21-24-18-8-5-16(22)13-19(18)29-21/h2-10,13H,11-12,14H2,1H3
• InChIKey: WJLDWKSBPWPHPZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30461579) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is Cc1ccc(OCC(=O)N(CCn2cccn2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?

The InChIKey is WJLDWKSBPWPHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-15-3-6-17(7-4-15)28-14-20(27)26(12-11-25-10-2-9-23-25)21-24-18-8-5-16(22)13-19(18)29-21/h2-10,13H,11-12,14H2,1H3.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 410.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30461579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).