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

C22H28ClN3OS3 — CID 44947314

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(SC(C)C)cc3)sc2c1.Cl
InChIInChI=1S/C22H27N3OS3.ClH/c1-15(2)28-17-8-6-16(7-9-17)21(26)25(13-12-24(3)4)22-23-19-11-10-18(27-5)14-20(19)29-22;/h6-11,14-15H,12-13H2,1-5H3;1H
InChIKeyDNHXUXQWZYTFQY-UHFFFAOYSA-N
MW482.14 g/mol
LogP6.15
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride (PubChem CID 44947314) has the molecular formula C22H28ClN3OS3 and a molecular weight of 482.14 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
PubChem CID44947314
Molecular FormulaC22H28ClN3OS3
Molecular Weight482.14 g/mol
Exact Mass481.11
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(SC(C)C)cc3)sc2c1.Cl
InChIInChI=1S/C22H27N3OS3.ClH/c1-15(2)28-17-8-6-16(7-9-17)21(26)25(13-12-24(3)4)22-23-19-11-10-18(27-5)14-20(19)29-22;/h6-11,14-15H,12-13H2,1-5H3;1H
InChIKeyDNHXUXQWZYTFQY-UHFFFAOYSA-N
XLogP6.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.14
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947205
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide
CID 29278535
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44947241
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44927848
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947254
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947318
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-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839140
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947274
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44947235

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride (CID 44947314) is N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride is CSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(SC(C)C)cc3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The InChIKey is DNHXUXQWZYTFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS3.ClH/c1-15(2)28-17-8-6-16(7-9-17)21(26)25(13-12-24(3)4)22-23-19-11-10-18(27-5)14-20(19)29-22;/h6-11,14-15H,12-13H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride has a molecular weight of 482.14 g/mol, XLogP of 6.15, 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)-4-propan-2-ylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44947314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).