3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one

C24H19F3N4O2S — CID 155146689

IUPAC3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one
SMILESC[C@@H](c1ccccc1OC(F)(F)F)N1CCc2ncc(-c3ccc4nc(N)sc4c3)cc2C1=O
InChIInChI=1S/C24H19F3N4O2S/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/h2-7,10-13H,8-9H2,1H3,(H2,28,30)/t13-/m0/s1
InChIKeyFPGHGHADKBSUSJ-ZDUSSCGKSA-N
MW484.50 g/mol
LogP5.60
Rot. Bonds4

About 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one

3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 155146689) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID155146689
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one
SMILESC[C@@H](c1ccccc1OC(F)(F)F)N1CCc2ncc(-c3ccc4nc(N)sc4c3)cc2C1=O
InChIInChI=1S/C24H19F3N4O2S/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/h2-7,10-13H,8-9H2,1H3,(H2,28,30)/t13-/m0/s1
InChIKeyFPGHGHADKBSUSJ-ZDUSSCGKSA-N
XLogP5.60
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one (CID 155146689) is 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one is C[C@@H](c1ccccc1OC(F)(F)F)N1CCc2ncc(-c3ccc4nc(N)sc4c3)cc2C1=O.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is FPGHGHADKBSUSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/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/h2-7,10-13H,8-9H2,1H3,(H2,28,30)/t13-/m0/s1.
What are the key properties of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one?
3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 484.50 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 155146689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).