5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C16H15BrFN3OS2 — CID 16808379

IUPAC5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cccc2s1
InChIInChI=1S/C16H15BrFN3OS2/c1-20(2)8-9-21(15(22)12-6-7-13(17)23-12)16-19-14-10(18)4-3-5-11(14)24-16/h3-7H,8-9H2,1-2H3
InChIKeyXAWJWLGJUSPMND-UHFFFAOYSA-N
MW428.35 g/mol
LogP4.47
Rot. Bonds5

About 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 16808379) has the molecular formula C16H15BrFN3OS2 and a molecular weight of 428.35 g/mol. Its IUPAC name is 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID16808379
Molecular FormulaC16H15BrFN3OS2
Molecular Weight428.35 g/mol
Exact Mass426.98
IUPAC Name5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cccc2s1
InChIInChI=1S/C16H15BrFN3OS2/c1-20(2)8-9-21(15(22)12-6-7-13(17)23-12)16-19-14-10(18)4-3-5-11(14)24-16/h3-7H,8-9H2,1-2H3
InChIKeyXAWJWLGJUSPMND-UHFFFAOYSA-N
XLogP4.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808790
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808333
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923900
5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 18583127
5-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808791
5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582036
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808750
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958787
2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511658
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44923922
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 25318982
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
CID 44928306

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 16808379) is 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is CN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cccc2s1.
What is the InChIKey of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is XAWJWLGJUSPMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3OS2/c1-20(2)8-9-21(15(22)12-6-7-13(17)23-12)16-19-14-10(18)4-3-5-11(14)24-16/h3-7H,8-9H2,1-2H3.
What are the key properties of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 428.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 16808379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).