4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H28ClN3O2S — CID 44924592

About 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44924592) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44924592
• Molecular Formula: C27H28ClN3O2S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.16
• IUPAC Name: 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2c1.Cl
• InChI: InChI=1S/C27H27N3O2S.ClH/c1-18-16-19(2)25-23(17-18)28-27(33-25)30(15-14-29(3)4)26(32)22-12-10-21(11-13-22)24(31)20-8-6-5-7-9-20;/h5-13,16-17H,14-15H2,1-4H3;1H
• InChIKey: XOOVFKLQLJWTCQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44924592) is 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2c1.Cl.

What is the InChIKey of 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is XOOVFKLQLJWTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S.ClH/c1-18-16-19(2)25-23(17-18)28-27(33-25)30(15-14-29(3)4)26(32)22-12-10-21(11-13-22)24(31)20-8-6-5-7-9-20;/h5-13,16-17H,14-15H2,1-4H3;1H.

What are the key properties of 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 494.06 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44924592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).