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

C21H27ClN4O3S3 — CID 44947205

IUPACN-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1.Cl
InChIInChI=1S/C21H26N4O3S3.ClH/c1-23(2)12-13-25(21-22-18-11-8-16(29-5)14-19(18)30-21)20(26)15-6-9-17(10-7-15)31(27,28)24(3)4;/h6-11,14H,12-13H2,1-5H3;1H
InChIKeyNFKAYTOHMKMRSF-UHFFFAOYSA-N
MW515.13 g/mol
LogP3.90
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44947205) has the molecular formula C21H27ClN4O3S3 and a molecular weight of 515.13 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44947205
Molecular FormulaC21H27ClN4O3S3
Molecular Weight515.13 g/mol
Exact Mass514.09
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1.Cl
InChIInChI=1S/C21H26N4O3S3.ClH/c1-23(2)12-13-25(21-22-18-11-8-16(29-5)14-19(18)30-21)20(26)15-6-9-17(10-7-15)31(27,28)24(3)4;/h6-11,14H,12-13H2,1-5H3;1H
InChIKeyNFKAYTOHMKMRSF-UHFFFAOYSA-N
XLogP3.90
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.13
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;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

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947254
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44947202
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44947314
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44947235
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44947241
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41343992
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947258
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44927848
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
CID 44930776
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947318
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947678

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44947205) is N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is NFKAYTOHMKMRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S3.ClH/c1-23(2)12-13-25(21-22-18-11-8-16(29-5)14-19(18)30-21)20(26)15-6-9-17(10-7-15)31(27,28)24(3)4;/h6-11,14H,12-13H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 515.13 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44947205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).