N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C21H26ClN3O3S3 — CID 44946887

About N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44946887) has the molecular formula C21H26ClN3O3S3 and a molecular weight of 500.11 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44946887
• Molecular Formula: C21H26ClN3O3S3
• Molecular Weight: 500.11 g/mol
• Exact Mass: 499.08
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CSc1ccc(CC(=O)N(CCN(C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.Cl
• InChI: InChI=1S/C21H25N3O3S3.ClH/c1-23(2)12-13-24(19(25)14-15-8-10-16(28-3)11-9-15)21-22-20-17(29-21)6-5-7-18(20)30(4,26)27;/h5-11H,12-14H2,1-4H3;1H
• InChIKey: BKEDNOHDKHMCSH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 70.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.11
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44946887) is N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CSc1ccc(CC(=O)N(CCN(C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is BKEDNOHDKHMCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S3.ClH/c1-23(2)12-13-24(19(25)14-15-8-10-16(28-3)11-9-15)21-22-20-17(29-21)6-5-7-18(20)30(4,26)27;/h5-11H,12-14H2,1-4H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 500.11 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44946887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).