N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H26ClN3O2S2 — CID 44927938

About N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44927938) has the molecular formula C21H26ClN3O2S2 and a molecular weight of 452.05 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44927938
• Molecular Formula: C21H26ClN3O2S2
• Molecular Weight: 452.05 g/mol
• Exact Mass: 451.12
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCSc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(OC)cc2s1.Cl
• InChI: InChI=1S/C21H25N3O2S2.ClH/c1-5-27-18-9-7-6-8-16(18)20(25)24(13-12-23(2)3)21-22-17-11-10-15(26-4)14-19(17)28-21;/h6-11,14H,5,12-13H2,1-4H3;1H
• InChIKey: VCNLSDCHGNBFOT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.05
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44927938) is N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCSc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(OC)cc2s1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is VCNLSDCHGNBFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2.ClH/c1-5-27-18-9-7-6-8-16(18)20(25)24(13-12-23(2)3)21-22-17-11-10-15(26-4)14-19(17)28-21;/h6-11,14H,5,12-13H2,1-4H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 452.05 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44927938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).