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

C29H31N3O2S — CID 43959567

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

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959567) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959567
• Molecular Formula: C29H31N3O2S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.21
• IUPAC Name: 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C29H31N3O2S/c1-4-21-12-17-25-26(20-21)35-29(30-25)32(19-18-31(5-2)6-3)28(34)24-15-13-23(14-16-24)27(33)22-10-8-7-9-11-22/h7-17,20H,4-6,18-19H2,1-3H3
• InChIKey: CHQBIGIOVAKDII-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	6.08
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-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 43959567) is 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.

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

The InChIKey is CHQBIGIOVAKDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-4-21-12-17-25-26(20-21)35-29(30-25)32(19-18-31(5-2)6-3)28(34)24-15-13-23(14-16-24)27(33)22-10-8-7-9-11-22/h7-17,20H,4-6,18-19H2,1-3H3.

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

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 485.65 g/mol, XLogP of 6.08, 10 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-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).