N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride

C22H28ClN3O2S2 — CID 44928243

IUPACN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(SCC)cc3)nc12.Cl
InChIInChI=1S/C22H27N3O2S2.ClH/c1-5-27-18-8-7-9-19-20(18)23-22(29-19)25(15-14-24(3)4)21(26)16-10-12-17(13-11-16)28-6-2;/h7-13H,5-6,14-15H2,1-4H3;1H
InChIKeyGINICUMQAXSRAW-UHFFFAOYSA-N
MW466.07 g/mol
LogP5.44
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44928243) has the molecular formula C22H28ClN3O2S2 and a molecular weight of 466.07 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
PubChem CID44928243
Molecular FormulaC22H28ClN3O2S2
Molecular Weight466.07 g/mol
Exact Mass465.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(SCC)cc3)nc12.Cl
InChIInChI=1S/C22H27N3O2S2.ClH/c1-5-27-18-8-7-9-19-20(18)23-22(29-19)25(15-14-24(3)4)21(26)16-10-12-17(13-11-16)28-6-2;/h7-13H,5-6,14-15H2,1-4H3;1H
InChIKeyGINICUMQAXSRAW-UHFFFAOYSA-N
XLogP5.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.07
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928239
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-phenylbenzamide;hydrochloride
CID 44923734
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44923763
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide;hydrochloride
CID 44923755
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
methyl 4-[3-(dimethylamino)propyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347537
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507970
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577283
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18564010

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (CID 44928243) is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(SCC)cc3)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is GINICUMQAXSRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2.ClH/c1-5-27-18-8-7-9-19-20(18)23-22(29-19)25(15-14-24(3)4)21(26)16-10-12-17(13-11-16)28-6-2;/h7-13H,5-6,14-15H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 466.07 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44928243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).