C7X

N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

Created: 2019-04-12
Last modified:  2019-08-28

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count57
Aromatic Bond Count18
2D diagram of C7X
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-[(4~{S},5~{S})-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
FormulaC23 H21 F2 N5 O2 S
Molecular Weight469.507
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
SMILESOpenEye OEToolkits2.0.6CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
Canonical SMILESCACTVS3.385 C[C@@]1(N=C(N)SC[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@]1([C@@H](CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
InChIInChI1.03 InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1
InChIKeyInChI1.03 BCDWEYSMCDBNJS-GAJHUEQPSA-N

Related Resource References

Resource NameReference
PubChem 138857909