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

C21H26ClN3OS2 — CID 44946411

IUPACN-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(C)cc3C)nc12.Cl
InChIInChI=1S/C21H25N3OS2.ClH/c1-14-9-10-16(15(2)13-14)20(25)24(12-11-23(3)4)21-22-19-17(26-5)7-6-8-18(19)27-21;/h6-10,13H,11-12H2,1-5H3;1H
InChIKeyZOWHLNUJRAQPFE-UHFFFAOYSA-N
MW436.05 g/mol
LogP5.27
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946411) has the molecular formula C21H26ClN3OS2 and a molecular weight of 436.05 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44946411
Molecular FormulaC21H26ClN3OS2
Molecular Weight436.05 g/mol
Exact Mass435.12
IUPAC NameN-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(C)cc3C)nc12.Cl
InChIInChI=1S/C21H25N3OS2.ClH/c1-14-9-10-16(15(2)13-14)20(25)24(12-11-23(3)4)21-22-19-17(26-5)7-6-8-18(19)27-21;/h6-10,13H,11-12H2,1-5H3;1H
InChIKeyZOWHLNUJRAQPFE-UHFFFAOYSA-N
XLogP5.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.05
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946324
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44923922
N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946390
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44928725
N-[2-(diethylamino)ethyl]-2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511519
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44946339
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44946326
3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512313
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 8702785
2,4-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923547
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 25319115

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946411) is N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CSc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(C)cc3C)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is ZOWHLNUJRAQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2.ClH/c1-14-9-10-16(15(2)13-14)20(25)24(12-11-23(3)4)21-22-19-17(26-5)7-6-8-18(19)27-21;/h6-10,13H,11-12H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 436.05 g/mol, XLogP of 5.27, 6 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-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).