N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride

C22H27BrClN3OS — CID 44931602

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
SMILESCc1ccc(CC(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1C.Cl
InChIInChI=1S/C22H26BrN3OS.ClH/c1-15-6-7-17(12-16(15)2)13-21(27)26(11-5-10-25(3)4)22-24-19-9-8-18(23)14-20(19)28-22;/h6-9,12,14H,5,10-11,13H2,1-4H3;1H
InChIKeyTVQUSLKKARNWLM-UHFFFAOYSA-N
MW496.90 g/mol
LogP5.62
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride (PubChem CID 44931602) has the molecular formula C22H27BrClN3OS and a molecular weight of 496.90 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
PubChem CID44931602
Molecular FormulaC22H27BrClN3OS
Molecular Weight496.90 g/mol
Exact Mass495.07
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
SMILESCc1ccc(CC(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1C.Cl
InChIInChI=1S/C22H26BrN3OS.ClH/c1-15-6-7-17(12-16(15)2)13-21(27)26(11-5-10-25(3)4)22-24-19-9-8-18(23)14-20(19)28-22;/h6-9,12,14H,5,10-11,13H2,1-4H3;1H
InChIKeyTVQUSLKKARNWLM-UHFFFAOYSA-N
XLogP5.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.90
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44927458
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 44919595
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 41347274
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44931607
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848566
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44931643
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 18563990
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide;hydrochloride
CID 44923384
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44929993
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 18563988

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride (CID 44931602) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride is Cc1ccc(CC(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1C.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?
The InChIKey is TVQUSLKKARNWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3OS.ClH/c1-15-6-7-17(12-16(15)2)13-21(27)26(11-5-10-25(3)4)22-24-19-9-8-18(23)14-20(19)28-22;/h6-9,12,14H,5,10-11,13H2,1-4H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 496.90 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44931602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).