N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride

C22H28ClN3O2S2 — CID 44927974

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(SCC)cc3)sc2c1.Cl
InChIInChI=1S/C22H27N3O2S2.ClH/c1-5-27-17-9-12-19-20(15-17)29-22(23-19)25(14-13-24(3)4)21(26)16-7-10-18(11-8-16)28-6-2;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyYZWHJFLLBLNZDM-UHFFFAOYSA-N
MW466.07 g/mol
LogP5.44
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44927974) has the molecular formula C22H28ClN3O2S2 and a molecular weight of 466.07 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
PubChem CID44927974
Molecular FormulaC22H28ClN3O2S2
Molecular Weight466.07 g/mol
Exact Mass465.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(SCC)cc3)sc2c1.Cl
InChIInChI=1S/C22H27N3O2S2.ClH/c1-5-27-17-9-12-19-20(15-17)29-22(23-19)25(14-13-24(3)4)21(26)16-7-10-18(11-8-16)28-6-2;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyYZWHJFLLBLNZDM-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

4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045098
N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43961088
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44923033
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride
CID 44929710
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026109
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44927601
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
CID 44923029
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44931931
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (CID 44927974) is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(SCC)cc3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is YZWHJFLLBLNZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2.ClH/c1-5-27-17-9-12-19-20(15-17)29-22(23-19)25(14-13-24(3)4)21(26)16-7-10-18(11-8-16)28-6-2;/h7-12,15H,5-6,13-14H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-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-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44927974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).