5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide

C20H16BrN3O3S — CID 43986310

IUPAC5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
SMILESCCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Br)o3)nc12
InChIInChI=1S/C20H16BrN3O3S/c1-2-26-14-7-5-8-16-18(14)23-20(28-16)24(12-13-6-3-4-11-22-13)19(25)15-9-10-17(21)27-15/h3-11H,2,12H2,1H3
InChIKeyBAMYHXNJPPTPTB-UHFFFAOYSA-N
MW458.34 g/mol
LogP5.29
Rot. Bonds6

About 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide

5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide (PubChem CID 43986310) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
PubChem CID43986310
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
SMILESCCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Br)o3)nc12
InChIInChI=1S/C20H16BrN3O3S/c1-2-26-14-7-5-8-16-18(14)23-20(28-16)24(12-13-6-3-4-11-22-13)19(25)15-9-10-17(21)27-15/h3-11H,2,12H2,1H3
InChIKeyBAMYHXNJPPTPTB-UHFFFAOYSA-N
XLogP5.29
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519165
3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055472
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 43986303
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519172
4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055429
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055475
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055471
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986725
N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 40889723
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109734
4-(azepan-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987748
(E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 43986621

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide (CID 43986310) is 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide is CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Br)o3)nc12.
What is the InChIKey of 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The InChIKey is BAMYHXNJPPTPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c1-2-26-14-7-5-8-16-18(14)23-20(28-16)24(12-13-6-3-4-11-22-13)19(25)15-9-10-17(21)27-15/h3-11H,2,12H2,1H3.
What are the key properties of 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide has a molecular weight of 458.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 43986310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).