N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide

C22H26FN3OS — CID 7511913

About N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide (PubChem CID 7511913) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
• PubChem CID: 7511913
• Molecular Formula: C22H26FN3OS
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(F)cc1)c1nc2cc(C)cc(C)c2s1
• InChI: InChI=1S/C22H26FN3OS/c1-5-25(6-2)11-12-26(21(27)17-7-9-18(23)10-8-17)22-24-19-14-15(3)13-16(4)20(19)28-22/h7-10,13-14H,5-6,11-12H2,1-4H3
• InChIKey: SVVDSNCLZSEXLQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide (CID 7511913) is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide is CCN(CC)CCN(C(=O)c1ccc(F)cc1)c1nc2cc(C)cc(C)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide?

The InChIKey is SVVDSNCLZSEXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS/c1-5-25(6-2)11-12-26(21(27)17-7-9-18(23)10-8-17)22-24-19-14-15(3)13-16(4)20(19)28-22/h7-10,13-14H,5-6,11-12H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide?

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide has a molecular weight of 399.54 g/mol, XLogP of 5.04, 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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 7511913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).