N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride

C20H21ClF3N3OS — CID 44927371

About N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride (PubChem CID 44927371) has the molecular formula C20H21ClF3N3OS and a molecular weight of 443.92 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
• PubChem CID: 44927371
• Molecular Formula: C20H21ClF3N3OS
• Molecular Weight: 443.92 g/mol
• Exact Mass: 443.10
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccccc1F)c1nc2c(F)cc(F)cc2s1.Cl
• InChI: InChI=1S/C20H20F3N3OS.ClH/c1-3-25(4-2)9-10-26(19(27)14-7-5-6-8-15(14)22)20-24-18-16(23)11-13(21)12-17(18)28-20;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H
• InChIKey: YXJQWRZTTAUSBJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.92
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride (CID 44927371) is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccccc1F)c1nc2c(F)cc(F)cc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride?

The InChIKey is YXJQWRZTTAUSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS.ClH/c1-3-25(4-2)9-10-26(19(27)14-7-5-6-8-15(14)22)20-24-18-16(23)11-13(21)12-17(18)28-20;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride has a molecular weight of 443.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 44927371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).