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

C23H29BrClN3OS — CID 44992418

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)Cc1ccc(C)cc1C)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C23H28BrN3OS.ClH/c1-5-26(6-2)11-12-27(22(28)14-18-8-7-16(3)13-17(18)4)23-25-20-10-9-19(24)15-21(20)29-23;/h7-10,13,15H,5-6,11-12,14H2,1-4H3;1H
InChIKeyCFGHENLESQRPQM-UHFFFAOYSA-N
MW510.93 g/mol
LogP6.01
Rot. Bonds8

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride (PubChem CID 44992418) has the molecular formula C23H29BrClN3OS and a molecular weight of 510.93 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
PubChem CID44992418
Molecular FormulaC23H29BrClN3OS
Molecular Weight510.93 g/mol
Exact Mass509.09
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)Cc1ccc(C)cc1C)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C23H28BrN3OS.ClH/c1-5-26(6-2)11-12-27(22(28)14-18-8-7-16(3)13-17(18)4)23-25-20-10-9-19(24)15-21(20)29-23;/h7-10,13,15H,5-6,11-12,14H2,1-4H3;1H
InChIKeyCFGHENLESQRPQM-UHFFFAOYSA-N
XLogP6.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.93
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947440
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44927649
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 43961435
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41341244
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44925756
N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41099746
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8670523
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278
N-benzyl-2-(2,4-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41110131
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44925298
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 43959537
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride (CID 44992418) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride is CCN(CC)CCN(C(=O)Cc1ccc(C)cc1C)c1nc2ccc(Br)cc2s1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride?
The InChIKey is CFGHENLESQRPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3OS.ClH/c1-5-26(6-2)11-12-27(22(28)14-18-8-7-16(3)13-17(18)4)23-25-20-10-9-19(24)15-21(20)29-23;/h7-10,13,15H,5-6,11-12,14H2,1-4H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 510.93 g/mol, XLogP of 6.01, 8 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-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44992418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).