[(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

C24H25F3N6O5S — CID 134281603

IUPAC[(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
SMILESCN=S1(=O)C[C@@](C)(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)N=C(NC(=O)O)C1(C)C
InChIInChI=1S/C24H25F3N6O5S/c1-23(2)21(31-22(34)35)32-24(3,12-39(23,36)28-4)14-7-13(5-6-15(14)25)18-8-16(33-38-18)17-9-30-20(10-29-17)37-11-19(26)27/h5-10,19H,11-12H2,1-4H3,(H,31,32)(H,34,35)/t24-,39?/m0/s1
InChIKeyBWBCUOALYNGYFV-ONZSSFSLSA-N
MW566.56 g/mol
LogP4.35
Rot. Bonds6

About [(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

[(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 (PubChem CID 134281603) has the molecular formula C24H25F3N6O5S and a molecular weight of 566.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134281603
Molecular FormulaC24H25F3N6O5S
Molecular Weight566.56 g/mol
Exact Mass566.16
IUPAC Name[(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
SMILESCN=S1(=O)C[C@@](C)(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)N=C(NC(=O)O)C1(C)C
InChIInChI=1S/C24H25F3N6O5S/c1-23(2)21(31-22(34)35)32-24(3,12-39(23,36)28-4)14-7-13(5-6-15(14)25)18-8-16(33-38-18)17-9-30-20(10-29-17)37-11-19(26)27/h5-10,19H,11-12H2,1-4H3,(H,31,32)(H,34,35)/t24-,39?/m0/s1
InChIKeyBWBCUOALYNGYFV-ONZSSFSLSA-N
XLogP4.35
TPSA152.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
(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
(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
(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
(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
[(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
[(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
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,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
CID 122660246
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN=S1(=O)C[C@@](C)(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)N=C(NC(=O)O)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is BWBCUOALYNGYFV-ONZSSFSLSA-N. The full InChI is InChI=1S/C24H25F3N6O5S/c1-23(2)21(31-22(34)35)32-24(3,12-39(23,36)28-4)14-7-13(5-6-15(14)25)18-8-16(33-38-18)17-9-30-20(10-29-17)37-11-19(26)27/h5-10,19H,11-12H2,1-4H3,(H,31,32)(H,34,35)/t24-,39?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 566.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134281603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).