N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

C21H17F4N3O3S — CID 88949631

IUPACN-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=NC2(c3cc(NC(=O)C(F)(F)F)ccc3F)COCC2CS1)c1ccccc1
InChIInChI=1S/C21H17F4N3O3S/c22-16-7-6-14(26-18(30)21(23,24)25)8-15(16)20-11-31-9-13(20)10-32-19(28-20)27-17(29)12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H,26,30)(H,27,28,29)
InChIKeyGESLEXWPXYGDGG-UHFFFAOYSA-N
MW467.44 g/mol
LogP3.70
Rot. Bonds3

About N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 88949631) has the molecular formula C21H17F4N3O3S and a molecular weight of 467.44 g/mol. Its IUPAC name is N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID88949631
Molecular FormulaC21H17F4N3O3S
Molecular Weight467.44 g/mol
Exact Mass467.09
IUPAC NameN-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=NC2(c3cc(NC(=O)C(F)(F)F)ccc3F)COCC2CS1)c1ccccc1
InChIInChI=1S/C21H17F4N3O3S/c22-16-7-6-14(26-18(30)21(23,24)25)8-15(16)20-11-31-9-13(20)10-32-19(28-20)27-17(29)12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H,26,30)(H,27,28,29)
InChIKeyGESLEXWPXYGDGG-UHFFFAOYSA-N
XLogP3.70
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (CID 88949631) is N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is O=C(NC1=NC2(c3cc(NC(=O)C(F)(F)F)ccc3F)COCC2CS1)c1ccccc1.
What is the InChIKey of N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is GESLEXWPXYGDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3S/c22-16-7-6-14(26-18(30)21(23,24)25)8-15(16)20-11-31-9-13(20)10-32-19(28-20)27-17(29)12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H,26,30)(H,27,28,29).
What are the key properties of N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 467.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 88949631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).