N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide

C21H23F2N3O2S — CID 7512408

About N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide (PubChem CID 7512408) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
• PubChem CID: 7512408
• Molecular Formula: C21H23F2N3O2S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.15
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
• SMILES: CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3c(F)cccc3F)nc12
• InChI: InChI=1S/C21H23F2N3O2S/c1-4-28-16-10-6-11-17-19(16)24-21(29-17)26(13-7-12-25(2)3)20(27)18-14(22)8-5-9-15(18)23/h5-6,8-11H,4,7,12-13H2,1-3H3
• InChIKey: KBZSGOQKTOOUBA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide (CID 7512408) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3c(F)cccc3F)nc12.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide?

The InChIKey is KBZSGOQKTOOUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-4-28-16-10-6-11-17-19(16)24-21(29-17)26(13-7-12-25(2)3)20(27)18-14(22)8-5-9-15(18)23/h5-6,8-11H,4,7,12-13H2,1-3H3.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide?

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide has a molecular weight of 419.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 7512408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).