(1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine

C23H24F4N6O2S — CID 142740571

IUPAC(1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine
SMILESCOc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C/[S@](=N\CC(F)(F)F)C(C)(C)C(N)=N4)c3)on2)cn1
InChIInChI=1S/C23H24F4N6O2S/c1-21(2)20(28)32-22(3,12-36(21)31-11-23(25,26)27)14-7-13(5-6-15(14)24)18-8-16(33-35-18)17-9-30-19(34-4)10-29-17/h5-10H,11-12H2,1-4H3,(H2,28,32)/t22-,36-/m0/s1
InChIKeyUTQJYERVKKPAKS-YMLFONJDSA-N
MW524.54 g/mol
LogP4.68
Rot. Bonds5

About (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine

(1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine (PubChem CID 142740571) has the molecular formula C23H24F4N6O2S and a molecular weight of 524.54 g/mol. Its IUPAC name is (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine
PubChem CID142740571
Molecular FormulaC23H24F4N6O2S
Molecular Weight524.54 g/mol
Exact Mass524.16
IUPAC Name(1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine
SMILESCOc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C/[S@](=N\CC(F)(F)F)C(C)(C)C(N)=N4)c3)on2)cn1
InChIInChI=1S/C23H24F4N6O2S/c1-21(2)20(28)32-22(3,12-36(21)31-11-23(25,26)27)14-7-13(5-6-15(14)24)18-8-16(33-35-18)17-9-30-19(34-4)10-29-17/h5-10H,11-12H2,1-4H3,(H2,28,32)/t22-,36-/m0/s1
InChIKeyUTQJYERVKKPAKS-YMLFONJDSA-N
XLogP4.68
TPSA111.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine?
The IUPAC name of (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine (CID 142740571) is (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine is COc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C/[S@](=N\CC(F)(F)F)C(C)(C)C(N)=N4)c3)on2)cn1.
What is the InChIKey of (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine?
The InChIKey is UTQJYERVKKPAKS-YMLFONJDSA-N. The full InChI is InChI=1S/C23H24F4N6O2S/c1-21(2)20(28)32-22(3,12-36(21)31-11-23(25,26)27)14-7-13(5-6-15(14)24)18-8-16(33-35-18)17-9-30-19(34-4)10-29-17/h5-10H,11-12H2,1-4H3,(H2,28,32)/t22-,36-/m0/s1.
What are the key properties of (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine?
(1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine has a molecular weight of 524.54 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 142740571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).