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

C20H22BrN3O2S — CID 18563990

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C20H22BrN3O2S/c1-23(2)11-6-12-24(19(25)15-7-4-5-8-17(15)26-3)20-22-16-10-9-14(21)13-18(16)27-20/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyCUQQYKQITZVIQV-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.67
Rot. Bonds7

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide (PubChem CID 18563990) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
PubChem CID18563990
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C20H22BrN3O2S/c1-23(2)11-6-12-24(19(25)15-7-4-5-8-17(15)26-3)20-22-16-10-9-14(21)13-18(16)27-20/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyCUQQYKQITZVIQV-UHFFFAOYSA-N
XLogP4.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 43964713
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507384
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 41347274
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]-1,3-benzothiazole-2-carboxamide
CID 18563988
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 41045381
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide
CID 43963700
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43964698
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide (CID 18563990) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide is COc1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The InChIKey is CUQQYKQITZVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-23(2)11-6-12-24(19(25)15-7-4-5-8-17(15)26-3)20-22-16-10-9-14(21)13-18(16)27-20/h4-5,7-10,13H,6,11-12H2,1-3H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide has a molecular weight of 448.39 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxybenzamide is sourced from PubChem (CID 18563990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).