N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide

C22H26FN3O2S — CID 43961473

About N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide (PubChem CID 43961473) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
• PubChem CID: 43961473
• Molecular Formula: C22H26FN3O2S
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
• SMILES: CCN(CC)CCN(C(=O)COc1ccc(C)cc1)c1nc2c(F)cccc2s1
• InChI: InChI=1S/C22H26FN3O2S/c1-4-25(5-2)13-14-26(20(27)15-28-17-11-9-16(3)10-12-17)22-24-21-18(23)7-6-8-19(21)29-22/h6-12H,4-5,13-15H2,1-3H3
• InChIKey: NGCLEQMTEXQAHK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide (CID 43961473) is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide is CCN(CC)CCN(C(=O)COc1ccc(C)cc1)c1nc2c(F)cccc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide?

The InChIKey is NGCLEQMTEXQAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-4-25(5-2)13-14-26(20(27)15-28-17-11-9-16(3)10-12-17)22-24-21-18(23)7-6-8-19(21)29-22/h6-12H,4-5,13-15H2,1-3H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide?

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide has a molecular weight of 415.53 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 43961473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).