[(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid

C24H24F4N6O5S — CID 134281712

IUPAC[(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
SMILESCN=S1(=O)C[C@@](CF)(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)N=C(NC(=O)O)C1(C)C
InChIInChI=1S/C24H24F4N6O5S/c1-23(2)21(32-22(35)36)33-24(11-25,12-40(23,37)29-3)14-6-13(4-5-15(14)26)18-7-16(34-39-18)17-8-31-20(9-30-17)38-10-19(27)28/h4-9,19H,10-12H2,1-3H3,(H,32,33)(H,35,36)/t24-,40?/m0/s1
InChIKeyHGIRBLIXXXGPBQ-NKKYMYNVSA-N
MW584.55 g/mol
LogP4.30
Rot. Bonds7

About [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid

[(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid (PubChem CID 134281712) has the molecular formula C24H24F4N6O5S and a molecular weight of 584.55 g/mol. Its IUPAC name is [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
PubChem CID134281712
Molecular FormulaC24H24F4N6O5S
Molecular Weight584.55 g/mol
Exact Mass584.15
IUPAC Name[(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
SMILESCN=S1(=O)C[C@@](CF)(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)N=C(NC(=O)O)C1(C)C
InChIInChI=1S/C24H24F4N6O5S/c1-23(2)21(32-22(35)36)33-24(11-25,12-40(23,37)29-3)14-6-13(4-5-15(14)26)18-7-16(34-39-18)17-8-31-20(9-30-17)38-10-19(27)28/h4-9,19H,10-12H2,1-3H3,(H,32,33)(H,35,36)/t24-,40?/m0/s1
InChIKeyHGIRBLIXXXGPBQ-NKKYMYNVSA-N
XLogP4.30
TPSA152.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid with MolForge

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Related Compounds

[(3R)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
CID 134281603
(1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
CID 134281458
(6R,8R)-8-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid
CID 122575222
[(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid
CID 118625697
(1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
CID 134281585
tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate
CID 140846152
(1R,3R)-3-[5-[3-(5-ethylpyrazin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-oxo-1-(trideuteriomethylimino)-2H-1,4-thiazin-5-amine
CID 140846133
tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 144987965
(1R,3R)-3-[5-[3-(5-chloropyrazin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-1-cyclopropylimino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine
CID 155155910
[(1S,3R)-5-amino-1-cyclopropylimino-3-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate
CID 134281435
(8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid
CID 122575442
[(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
CID 118625872

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid?
The IUPAC name of [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid (CID 134281712) is [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid?
The canonical SMILES for [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid is CN=S1(=O)C[C@@](CF)(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)N=C(NC(=O)O)C1(C)C.
What is the InChIKey of [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid?
The InChIKey is HGIRBLIXXXGPBQ-NKKYMYNVSA-N. The full InChI is InChI=1S/C24H24F4N6O5S/c1-23(2)21(32-22(35)36)33-24(11-25,12-40(23,37)29-3)14-6-13(4-5-15(14)26)18-7-16(34-39-18)17-8-31-20(9-30-17)38-10-19(27)28/h4-9,19H,10-12H2,1-3H3,(H,32,33)(H,35,36)/t24-,40?/m0/s1.
What are the key properties of [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid?
[(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid has a molecular weight of 584.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid is sourced from PubChem (CID 134281712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).