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

C29H31N3O3S — CID 43959733

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

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959733) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959733
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12
• InChI: InChI=1S/C29H31N3O3S/c1-4-31(5-2)19-20-32(29-30-26-24(35-6-3)13-10-14-25(26)36-29)28(34)23-17-15-22(16-18-23)27(33)21-11-8-7-9-12-21/h7-18H,4-6,19-20H2,1-3H3
• InChIKey: BEKVXWHGPAHJGS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43959733) is 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12.

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

The InChIKey is BEKVXWHGPAHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-4-31(5-2)19-20-32(29-30-26-24(35-6-3)13-10-14-25(26)36-29)28(34)23-17-15-22(16-18-23)27(33)21-11-8-7-9-12-21/h7-18H,4-6,19-20H2,1-3H3.

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

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 501.65 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).