4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C28H28ClN3O3S2 — CID 44947487

About 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44947487) has the molecular formula C28H28ClN3O3S2 and a molecular weight of 554.14 g/mol. Its IUPAC name is 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• PubChem CID: 44947487
• Molecular Formula: C28H28ClN3O3S2
• Molecular Weight: 554.14 g/mol
• Exact Mass: 553.13
• IUPAC Name: 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• SMILES: CSc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
• InChI: InChI=1S/C28H27N3O3S2.ClH/c1-35-23-11-12-24-25(19-23)36-28(29-24)31(14-13-30-15-17-34-18-16-30)27(33)22-9-7-21(8-10-22)26(32)20-5-3-2-4-6-20;/h2-12,19H,13-18H2,1H3;1H
• InChIKey: IEXHHQZPCYPUIF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 62.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.14
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The IUPAC name of 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44947487) is 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

What is the SMILES notation for 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The canonical SMILES for 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CSc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl.

What is the InChIKey of 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The InChIKey is IEXHHQZPCYPUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2.ClH/c1-35-23-11-12-24-25(19-23)36-28(29-24)31(14-13-30-15-17-34-18-16-30)27(33)22-9-7-21(8-10-22)26(32)20-5-3-2-4-6-20;/h2-12,19H,13-18H2,1H3;1H.

What are the key properties of 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 554.14 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44947487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).