N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

C22H26FN3OS2 — CID 16839140

About N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 16839140) has the molecular formula C22H26FN3OS2 and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
• PubChem CID: 16839140
• Molecular Formula: C22H26FN3OS2
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.15
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
• SMILES: CC(C)Sc1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C22H26FN3OS2/c1-15(2)28-18-8-5-16(6-9-18)13-21(27)26(12-11-25(3)4)22-24-19-10-7-17(23)14-20(19)29-22/h5-10,14-15H,11-13H2,1-4H3
• InChIKey: DEPFLJNKLRMISV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 16839140) is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?

The InChIKey is DEPFLJNKLRMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS2/c1-15(2)28-18-8-5-16(6-9-18)13-21(27)26(12-11-25(3)4)22-24-19-10-7-17(23)14-20(19)29-22/h5-10,14-15H,11-13H2,1-4H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 431.60 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 16839140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).