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

C21H26ClN3OS3 — CID 44947318

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
SMILESCSc1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(SC)cc3s2)cc1.Cl
InChIInChI=1S/C21H25N3OS3.ClH/c1-23(2)11-12-24(20(25)13-15-5-7-16(26-3)8-6-15)21-22-18-10-9-17(27-4)14-19(18)28-21;/h5-10,14H,11-13H2,1-4H3;1H
InChIKeyCUQGGROVAFMMAU-UHFFFAOYSA-N
MW468.11 g/mol
LogP5.30
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride (PubChem CID 44947318) has the molecular formula C21H26ClN3OS3 and a molecular weight of 468.11 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
PubChem CID44947318
Molecular FormulaC21H26ClN3OS3
Molecular Weight468.11 g/mol
Exact Mass467.09
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
SMILESCSc1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(SC)cc3s2)cc1.Cl
InChIInChI=1S/C21H25N3OS3.ClH/c1-23(2)11-12-24(20(25)13-15-5-7-16(26-3)8-6-15)21-22-18-10-9-17(27-4)14-19(18)28-21;/h5-10,14H,11-13H2,1-4H3;1H
InChIKeyCUQGGROVAFMMAU-UHFFFAOYSA-N
XLogP5.30
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.11
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947463
N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947274
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839140
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44947314
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44947241
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide;hydrochloride
CID 44947217
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947205
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
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-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride (CID 44947318) is N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride is CSc1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(SC)cc3s2)cc1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride?
The InChIKey is CUQGGROVAFMMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS3.ClH/c1-23(2)11-12-24(20(25)13-15-5-7-16(26-3)8-6-15)21-22-18-10-9-17(27-4)14-19(18)28-21;/h5-10,14H,11-13H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride has a molecular weight of 468.11 g/mol, XLogP of 5.30, 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]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44947318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).