N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C22H28ClN3O2S — CID 44991389

IUPACN-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
SMILESCCOc1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1.Cl
InChIInChI=1S/C22H27N3O2S.ClH/c1-5-27-18-9-7-17(8-10-18)15-21(26)25(13-12-24(3)4)22-23-19-11-6-16(2)14-20(19)28-22;/h6-11,14H,5,12-13,15H2,1-4H3;1H
InChIKeyGVLOHGIHQPFJRQ-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.56
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44991389) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
PubChem CID44991389
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
SMILESCCOc1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1.Cl
InChIInChI=1S/C22H27N3O2S.ClH/c1-5-27-18-9-7-17(8-10-18)15-21(26)25(13-12-24(3)4)22-23-19-11-6-16(2)14-20(19)28-22;/h6-11,14H,5,12-13,15H2,1-4H3;1H
InChIKeyGVLOHGIHQPFJRQ-UHFFFAOYSA-N
XLogP4.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718683
2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715450
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
CID 44923029
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026109
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7507488
N-[2-(dimethylamino)ethyl]-7-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 44916579
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 8718835
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947318

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44991389) is N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCOc1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The InChIKey is GVLOHGIHQPFJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.ClH/c1-5-27-18-9-7-17(8-10-18)15-21(26)25(13-12-24(3)4)22-23-19-11-6-16(2)14-20(19)28-22;/h6-11,14H,5,12-13,15H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 434.01 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44991389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).