N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride

C21H26ClN3O2S — CID 44923029

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc(C)c3)sc2c1.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-5-26-17-9-10-18-19(14-17)27-21(22-18)24(12-11-23(3)4)20(25)16-8-6-7-15(2)13-16;/h6-10,13-14H,5,11-12H2,1-4H3;1H
InChIKeyOBJGOZYMESJMRZ-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.63
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride (PubChem CID 44923029) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
PubChem CID44923029
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc(C)c3)sc2c1.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-5-26-17-9-10-18-19(14-17)27-21(22-18)24(12-11-23(3)4)20(25)16-8-6-7-15(2)13-16;/h6-10,13-14H,5,11-12H2,1-4H3;1H
InChIKeyOBJGOZYMESJMRZ-UHFFFAOYSA-N
XLogP4.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507317
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899
N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43961088
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44931910
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44927974
N-[3-(dimethylamino)propyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798992
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44923033
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507970
N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44991389

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride (CID 44923029) is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride is CCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc(C)c3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride?
The InChIKey is OBJGOZYMESJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.ClH/c1-5-26-17-9-10-18-19(14-17)27-21(22-18)24(12-11-23(3)4)20(25)16-8-6-7-15(2)13-16;/h6-10,13-14H,5,11-12H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 44923029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).