4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

C20H22BrN3OS — CID 41016467

IUPAC4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc2nc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)sc2cc1C
InChIInChI=1S/C20H22BrN3OS/c1-13-11-17-18(12-14(13)2)26-20(22-17)24(10-9-23(3)4)19(25)15-5-7-16(21)8-6-15/h5-8,11-12H,9-10H2,1-4H3
InChIKeyJLAFJBUXHAJMKN-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.88
Rot. Bonds5

About 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41016467) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID41016467
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc2nc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)sc2cc1C
InChIInChI=1S/C20H22BrN3OS/c1-13-11-17-18(12-14(13)2)26-20(22-17)24(10-9-23(3)4)19(25)15-5-7-16(21)8-6-15/h5-8,11-12H,9-10H2,1-4H3
InChIKeyJLAFJBUXHAJMKN-UHFFFAOYSA-N
XLogP4.88
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928657
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7525090
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7525104
4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44930767
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7525204
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44928725
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7525126
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923398
4-[butyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43962869
N-[2-(diethylamino)ethyl]-4-(dimethylamino)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7525178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 41016467) is 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc2nc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)sc2cc1C.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JLAFJBUXHAJMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-13-11-17-18(12-14(13)2)26-20(22-17)24(10-9-23(3)4)19(25)15-5-7-16(21)8-6-15/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 432.39 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41016467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).