4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C22H27BrClN3OS — CID 44926850

IUPAC4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(C)cc(C)cc2s1.Cl
InChIInChI=1S/C22H26BrN3OS.ClH/c1-5-25(6-2)11-12-26(21(27)17-7-9-18(23)10-8-17)22-24-20-16(4)13-15(3)14-19(20)28-22;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
InChIKeyMQSCVPFIRHSHHQ-UHFFFAOYSA-N
MW496.90 g/mol
LogP6.09
Rot. Bonds7

About 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926850) has the molecular formula C22H27BrClN3OS and a molecular weight of 496.90 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44926850
Molecular FormulaC22H27BrClN3OS
Molecular Weight496.90 g/mol
Exact Mass495.07
IUPAC Name4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(C)cc(C)cc2s1.Cl
InChIInChI=1S/C22H26BrN3OS.ClH/c1-5-25(6-2)11-12-26(21(27)17-7-9-18(23)10-8-17)22-24-20-16(4)13-15(3)14-19(20)28-22;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
InChIKeyMQSCVPFIRHSHHQ-UHFFFAOYSA-N
XLogP6.09
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 ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926851
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925772
5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44926873
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 7511875
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43960200
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43962810
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 41046439
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926100
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43963111
2-[[4-(diethylamino)benzoyl]-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7489852

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926850) is 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(C)cc(C)cc2s1.Cl.
What is the InChIKey of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is MQSCVPFIRHSHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3OS.ClH/c1-5-25(6-2)11-12-26(21(27)17-7-9-18(23)10-8-17)22-24-20-16(4)13-15(3)14-19(20)28-22;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H.
What are the key properties of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 496.90 g/mol, XLogP of 6.09, 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).