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

C21H26ClN3OS — CID 44927458

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
SMILESCc1ccc(CC(=O)N(CCN(C)C)c2nc3ccccc3s2)cc1C.Cl
InChIInChI=1S/C21H25N3OS.ClH/c1-15-9-10-17(13-16(15)2)14-20(25)24(12-11-23(3)4)21-22-18-7-5-6-8-19(18)26-21;/h5-10,13H,11-12,14H2,1-4H3;1H
InChIKeySEUPBCRBWXXCNB-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.47
Rot. Bonds6

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

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride (PubChem CID 44927458) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
PubChem CID44927458
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
SMILESCc1ccc(CC(=O)N(CCN(C)C)c2nc3ccccc3s2)cc1C.Cl
InChIInChI=1S/C21H25N3OS.ClH/c1-15-9-10-17(13-16(15)2)14-20(25)24(12-11-23(3)4)21-22-18-7-5-6-8-19(18)26-21;/h5-10,13H,11-12,14H2,1-4H3;1H
InChIKeySEUPBCRBWXXCNB-UHFFFAOYSA-N
XLogP4.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927476
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethylbenzamide
CID 7577259
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 41107190
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44931602
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44931607
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)acetamide
CID 8718657
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 18576513
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947318

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride (CID 44927458) is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride is Cc1ccc(CC(=O)N(CCN(C)C)c2nc3ccccc3s2)cc1C.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?
The InChIKey is SEUPBCRBWXXCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS.ClH/c1-15-9-10-17(13-16(15)2)14-20(25)24(12-11-23(3)4)21-22-18-7-5-6-8-19(18)26-21;/h5-10,13H,11-12,14H2,1-4H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44927458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).