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

C29H32ClN3O3S — CID 44925210

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

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925210) has the molecular formula C29H32ClN3O3S and a molecular weight of 538.11 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925210
• Molecular Formula: C29H32ClN3O3S
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.19
• IUPAC Name: 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
• InChI: InChI=1S/C29H31N3O3S.ClH/c1-4-31(5-2)18-19-32(29-30-25-17-16-24(35-6-3)20-26(25)36-29)28(34)23-14-12-22(13-15-23)27(33)21-10-8-7-9-11-21;/h7-17,20H,4-6,18-19H2,1-3H3;1H
• InChIKey: BPMPHBAMNLWQIJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	6.34
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-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925210) is 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl.

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

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

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

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 538.11 g/mol, XLogP of 6.34, 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-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).