N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride

C21H26ClN3OS — CID 44924424

IUPACN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
SMILESCc1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C21H25N3OS.ClH/c1-14-10-11-18-19(16(14)3)22-21(26-18)24(13-12-23(4)5)20(25)17-9-7-6-8-15(17)2;/h6-11H,12-13H2,1-5H3;1H
InChIKeyRQEQMCYQYLWNEG-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.85
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride (PubChem CID 44924424) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
PubChem CID44924424
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
SMILESCc1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C21H25N3OS.ClH/c1-14-10-11-18-19(16(14)3)22-21(26-18)24(13-12-23(4)5)20(25)17-9-7-6-8-15(17)2;/h6-11H,12-13H2,1-5H3;1H
InChIKeyRQEQMCYQYLWNEG-UHFFFAOYSA-N
XLogP4.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961724
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7510762
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 43959037
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 41344401
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208322
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924431
3-chloro-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16834566
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 43959021
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43962496
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 18577366

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride (CID 44924424) is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride is Cc1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride?
The InChIKey is RQEQMCYQYLWNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS.ClH/c1-14-10-11-18-19(16(14)3)22-21(26-18)24(13-12-23(4)5)20(25)17-9-7-6-8-15(17)2;/h6-11H,12-13H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 44924424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).