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

C27H28FN3OS — CID 43959809

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

4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959809) has the molecular formula C27H28FN3OS and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959809
• Molecular Formula: C27H28FN3OS
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.19
• IUPAC Name: 4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2c(F)cccc2s1
• InChI: InChI=1S/C27H28FN3OS/c1-3-30(4-2)17-18-31(27-29-25-23(28)11-8-12-24(25)33-27)26(32)22-15-13-21(14-16-22)19-20-9-6-5-7-10-20/h5-16H,3-4,17-19H2,1-2H3
• InChIKey: HIOWHDGOICMHPR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 43959809) is 4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2c(F)cccc2s1.

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

The InChIKey is HIOWHDGOICMHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3OS/c1-3-30(4-2)17-18-31(27-29-25-23(28)11-8-12-24(25)33-27)26(32)22-15-13-21(14-16-22)19-20-9-6-5-7-10-20/h5-16H,3-4,17-19H2,1-2H3.

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

4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 461.61 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).