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

C20H22BrN3OS — CID 41344409

IUPAC3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C)c2nc(N(CCN(C)C)C(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C20H22BrN3OS/c1-13-10-14(2)18-17(11-13)26-20(22-18)24(9-8-23(3)4)19(25)15-6-5-7-16(21)12-15/h5-7,10-12H,8-9H2,1-4H3
InChIKeyUPOOFTYZDMYNQM-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.88
Rot. Bonds5

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

3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41344409) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID41344409
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C)c2nc(N(CCN(C)C)C(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C20H22BrN3OS/c1-13-10-14(2)18-17(11-13)26-20(22-18)24(9-8-23(3)4)19(25)15-6-5-7-16(21)12-15/h5-7,10-12H,8-9H2,1-4H3
InChIKeyUPOOFTYZDMYNQM-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

3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926851
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923933
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
CID 44924539
3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41344757
5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43961138
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43963111
4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926850
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44931026
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 7511875
3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44924789

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 41344409) is 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3cccc(Br)c3)sc2c1.
What is the InChIKey of 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is UPOOFTYZDMYNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-13-10-14(2)18-17(11-13)26-20(22-18)24(9-8-23(3)4)19(25)15-6-5-7-16(21)12-15/h5-7,10-12H,8-9H2,1-4H3.
What are the key properties of 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-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 3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41344409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).