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

C17H17BrFN3OS2 — CID 16808790

IUPAC5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cccc2s1
InChIInChI=1S/C17H17BrFN3OS2/c1-21(2)9-4-10-22(16(23)13-7-8-14(18)24-13)17-20-15-11(19)5-3-6-12(15)25-17/h3,5-8H,4,9-10H2,1-2H3
InChIKeyQWKHMJWJHJKRQV-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.86
Rot. Bonds6

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

5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 16808790) has the molecular formula C17H17BrFN3OS2 and a molecular weight of 442.38 g/mol. Its IUPAC name is 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID16808790
Molecular FormulaC17H17BrFN3OS2
Molecular Weight442.38 g/mol
Exact Mass441.00
IUPAC Name5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cccc2s1
InChIInChI=1S/C17H17BrFN3OS2/c1-21(2)9-4-10-22(16(23)13-7-8-14(18)24-13)17-20-15-11(19)5-3-6-12(15)25-17/h3,5-8H,4,9-10H2,1-2H3
InChIKeyQWKHMJWJHJKRQV-UHFFFAOYSA-N
XLogP4.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808379
5-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808791
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808750
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808333
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16896552
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7208871
5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41348305
5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 18583127
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-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582036
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44930463

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 16808790) is 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cccc2s1.
What is the InChIKey of 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is QWKHMJWJHJKRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3OS2/c1-21(2)9-4-10-22(16(23)13-7-8-14(18)24-13)17-20-15-11(19)5-3-6-12(15)25-17/h3,5-8H,4,9-10H2,1-2H3.
What are the key properties of 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 442.38 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 16808790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).