3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one

C24H17F3N4O2S — CID 155146696

IUPAC3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one
SMILESCC(c1ccccc1OC(F)(F)F)n1ccc2ncc(-c3ccc4nc(N)sc4c3)cc2c1=O
InChIInChI=1S/C24H17F3N4O2S/c1-13(16-4-2-3-5-20(16)33-24(25,26)27)31-9-8-18-17(22(31)32)10-15(12-29-18)14-6-7-19-21(11-14)34-23(28)30-19/h2-13H,1H3,(H2,28,30)
InChIKeySMAFNRFYGPXCFV-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.76
Rot. Bonds4

About 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one

3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one (PubChem CID 155146696) has the molecular formula C24H17F3N4O2S and a molecular weight of 482.49 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one
PubChem CID155146696
Molecular FormulaC24H17F3N4O2S
Molecular Weight482.49 g/mol
Exact Mass482.10
IUPAC Name3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one
SMILESCC(c1ccccc1OC(F)(F)F)n1ccc2ncc(-c3ccc4nc(N)sc4c3)cc2c1=O
InChIInChI=1S/C24H17F3N4O2S/c1-13(16-4-2-3-5-20(16)33-24(25,26)27)31-9-8-18-17(22(31)32)10-15(12-29-18)14-6-7-19-21(11-14)34-23(28)30-19/h2-13H,1H3,(H2,28,30)
InChIKeySMAFNRFYGPXCFV-UHFFFAOYSA-N
XLogP5.76
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one (CID 155146696) is 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one is CC(c1ccccc1OC(F)(F)F)n1ccc2ncc(-c3ccc4nc(N)sc4c3)cc2c1=O.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one?
The InChIKey is SMAFNRFYGPXCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2S/c1-13(16-4-2-3-5-20(16)33-24(25,26)27)31-9-8-18-17(22(31)32)10-15(12-29-18)14-6-7-19-21(11-14)34-23(28)30-19/h2-13H,1H3,(H2,28,30).
What are the key properties of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one?
3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one has a molecular weight of 482.49 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridin-5-one is sourced from PubChem (CID 155146696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).