4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H25BrClN3OS — CID 44925772

IUPAC4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(C)cccc2s1.Cl
InChIInChI=1S/C21H24BrN3OS.ClH/c1-4-24(5-2)13-14-25(20(26)16-9-11-17(22)12-10-16)21-23-19-15(3)7-6-8-18(19)27-21;/h6-12H,4-5,13-14H2,1-3H3;1H
InChIKeyBEPJBFLDZVVBOX-UHFFFAOYSA-N
MW482.88 g/mol
LogP5.78
Rot. Bonds7

About 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925772) has the molecular formula C21H25BrClN3OS and a molecular weight of 482.88 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44925772
Molecular FormulaC21H25BrClN3OS
Molecular Weight482.88 g/mol
Exact Mass481.06
IUPAC Name4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(C)cccc2s1.Cl
InChIInChI=1S/C21H24BrN3OS.ClH/c1-4-24(5-2)13-14-25(20(26)16-9-11-17(22)12-10-16)21-23-19-15(3)7-6-8-18(19)27-21;/h6-12H,4-5,13-14H2,1-3H3;1H
InChIKeyBEPJBFLDZVVBOX-UHFFFAOYSA-N
XLogP5.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.88
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926100
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
N-[2-(diethylamino)ethyl]-4-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925835
4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926850
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925768
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41345400
N-[2-(diethylamino)ethyl]-2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511493
4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925852
N-[2-(diethylamino)ethyl]-3,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511473
N-[2-(diethylamino)ethyl]-2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511519
3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926851
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44925767

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925772) is 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(C)cccc2s1.Cl.
What is the InChIKey of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is BEPJBFLDZVVBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3OS.ClH/c1-4-24(5-2)13-14-25(20(26)16-9-11-17(22)12-10-16)21-23-19-15(3)7-6-8-18(19)27-21;/h6-12H,4-5,13-14H2,1-3H3;1H.
What are the key properties of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 482.88 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).