N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide

C21H24BrN3OS — CID 41347274

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)c(C)c1
InChIInChI=1S/C21H24BrN3OS/c1-14-6-8-17(15(2)12-14)20(26)25(11-5-10-24(3)4)21-23-18-9-7-16(22)13-19(18)27-21/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyGAIJPAQCFYBCAK-UHFFFAOYSA-N
MW446.41 g/mol
LogP5.27
Rot. Bonds6

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide (PubChem CID 41347274) has the molecular formula C21H24BrN3OS and a molecular weight of 446.41 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
PubChem CID41347274
Molecular FormulaC21H24BrN3OS
Molecular Weight446.41 g/mol
Exact Mass445.08
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)c(C)c1
InChIInChI=1S/C21H24BrN3OS/c1-14-6-8-17(15(2)12-14)20(26)25(11-5-10-24(3)4)21-23-18-9-7-16(22)13-19(18)27-21/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyGAIJPAQCFYBCAK-UHFFFAOYSA-N
XLogP5.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
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)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 18563990
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44928725
N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 43964713
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7208561
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947691
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]-2,4-dimethylbenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide (CID 41347274) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)c(C)c1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide?
The InChIKey is GAIJPAQCFYBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3OS/c1-14-6-8-17(15(2)12-14)20(26)25(11-5-10-24(3)4)21-23-18-9-7-16(22)13-19(18)27-21/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide has a molecular weight of 446.41 g/mol, XLogP of 5.27, 6 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]-2,4-dimethylbenzamide is sourced from PubChem (CID 41347274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).