4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide

C27H25F2N3O2S — CID 27637974

About 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 27637974) has the molecular formula C27H25F2N3O2S and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 27637974
• Molecular Formula: C27H25F2N3O2S
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.16
• IUPAC Name: 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C27H25F2N3O2S/c1-3-31(4-2)14-15-32(27-30-24-22(29)16-21(28)17-23(24)35-27)26(34)20-12-10-19(11-13-20)25(33)18-8-6-5-7-9-18/h5-13,16-17H,3-4,14-15H2,1-2H3
• InChIKey: BFSYKGZZRBYUMA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide (CID 27637974) is 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1.

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

The InChIKey is BFSYKGZZRBYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2S/c1-3-31(4-2)14-15-32(27-30-24-22(29)16-21(28)17-23(24)35-27)26(34)20-12-10-19(11-13-20)25(33)18-8-6-5-7-9-18/h5-13,16-17H,3-4,14-15H2,1-2H3.

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

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 493.58 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 27637974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).