3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C20H23BrClN3O3S — CID 44924789

IUPAC3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cccc(Br)c3)nc12.Cl
InChIInChI=1S/C20H22BrN3O3S.ClH/c1-23(2)10-11-24(19(25)13-6-5-7-14(21)12-13)20-22-17-15(26-3)8-9-16(27-4)18(17)28-20;/h5-9,12H,10-11H2,1-4H3;1H
InChIKeyNUVGWTFXESXDIY-UHFFFAOYSA-N
MW500.85 g/mol
LogP4.71
Rot. Bonds7

About 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44924789) has the molecular formula C20H23BrClN3O3S and a molecular weight of 500.85 g/mol. Its IUPAC name is 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
PubChem CID44924789
Molecular FormulaC20H23BrClN3O3S
Molecular Weight500.85 g/mol
Exact Mass499.03
IUPAC Name3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cccc(Br)c3)nc12.Cl
InChIInChI=1S/C20H22BrN3O3S.ClH/c1-23(2)10-11-24(19(25)13-6-5-7-14(21)12-13)20-22-17-15(26-3)8-9-16(27-4)18(17)28-20;/h5-9,12H,10-11H2,1-4H3;1H
InChIKeyNUVGWTFXESXDIY-UHFFFAOYSA-N
XLogP4.71
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.85
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
CID 41344697
N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7510985
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
CID 43959177
4-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348532
methyl 4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44924825
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046744
3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925880
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide;hydrochloride
CID 44924846
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923933

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44924789) is 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cccc(Br)c3)nc12.Cl.
What is the InChIKey of 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is NUVGWTFXESXDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S.ClH/c1-23(2)10-11-24(19(25)13-6-5-7-14(21)12-13)20-22-17-15(26-3)8-9-16(27-4)18(17)28-20;/h5-9,12H,10-11H2,1-4H3;1H.
What are the key properties of 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 500.85 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44924789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).