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

C19H21BrClN3O2S — CID 44923636

IUPAC4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)nc12.Cl
InChIInChI=1S/C19H20BrN3O2S.ClH/c1-22(2)11-12-23(18(24)13-7-9-14(20)10-8-13)19-21-17-15(25-3)5-4-6-16(17)26-19;/h4-10H,11-12H2,1-3H3;1H
InChIKeyZZIDKAHZBAXVAW-UHFFFAOYSA-N
MW470.82 g/mol
LogP4.70
Rot. Bonds6

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

4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44923636) has the molecular formula C19H21BrClN3O2S and a molecular weight of 470.82 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44923636
Molecular FormulaC19H21BrClN3O2S
Molecular Weight470.82 g/mol
Exact Mass469.02
IUPAC Name4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)nc12.Cl
InChIInChI=1S/C19H20BrN3O2S.ClH/c1-22(2)11-12-23(18(24)13-7-9-14(20)10-8-13)19-21-17-15(25-3)5-4-6-16(17)26-19;/h4-10H,11-12H2,1-3H3;1H
InChIKeyZZIDKAHZBAXVAW-UHFFFAOYSA-N
XLogP4.70
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.82
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808349
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44923703
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44923696
methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347434
4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41347449
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507934
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946765
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923709
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide;hydrochloride
CID 44923755
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959222
4-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348532

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44923636) is 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)nc12.Cl.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is ZZIDKAHZBAXVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S.ClH/c1-22(2)11-12-23(18(24)13-7-9-14(20)10-8-13)19-21-17-15(25-3)5-4-6-16(17)26-19;/h4-10H,11-12H2,1-3H3;1H.
What are the key properties of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 470.82 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44923636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).