[(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

C26H26F4N6O5S — CID 134281435

IUPAC[(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
SMILESCOc1cnc(-c2cc(-c3ccc(F)c([C@@]4(C)N=C(N)C(C)(C)[S@@](=O)(=NC5CC5)C4OC(=O)C(F)(F)F)c3)on2)cn1
InChIInChI=1S/C26H26F4N6O5S/c1-24(2)21(31)34-25(3,23(40-22(37)26(28,29)30)42(24,38)36-14-6-7-14)15-9-13(5-8-16(15)27)19-10-17(35-41-19)18-11-33-20(39-4)12-32-18/h5,8-12,14,23H,6-7H2,1-4H3,(H2,31,34)/t23?,25-,42-/m1/s1
InChIKeyIMRADGXXCJUMOA-LTBGQKBVSA-N
MW610.59 g/mol
LogP4.37
Rot. Bonds6

About [(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

[(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 (PubChem CID 134281435) has the molecular formula C26H26F4N6O5S and a molecular weight of 610.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134281435
Molecular FormulaC26H26F4N6O5S
Molecular Weight610.59 g/mol
Exact Mass610.16
IUPAC Name[(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
SMILESCOc1cnc(-c2cc(-c3ccc(F)c([C@@]4(C)N=C(N)C(C)(C)[S@@](=O)(=NC5CC5)C4OC(=O)C(F)(F)F)c3)on2)cn1
InChIInChI=1S/C26H26F4N6O5S/c1-24(2)21(31)34-25(3,23(40-22(37)26(28,29)30)42(24,38)36-14-6-7-14)15-9-13(5-8-16(15)27)19-10-17(35-41-19)18-11-33-20(39-4)12-32-18/h5,8-12,14,23H,6-7H2,1-4H3,(H2,31,34)/t23?,25-,42-/m1/s1
InChIKeyIMRADGXXCJUMOA-LTBGQKBVSA-N
XLogP4.37
TPSA155.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cnc(-c2cc(-c3ccc(F)c([C@@]4(C)N=C(N)C(C)(C)[S@@](=O)(=NC5CC5)C4OC(=O)C(F)(F)F)c3)on2)cn1.
What is the InChIKey of [(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?
The InChIKey is IMRADGXXCJUMOA-LTBGQKBVSA-N. The full InChI is InChI=1S/C26H26F4N6O5S/c1-24(2)21(31)34-25(3,23(40-22(37)26(28,29)30)42(24,38)36-14-6-7-14)15-9-13(5-8-16(15)27)19-10-17(35-41-19)18-11-33-20(39-4)12-32-18/h5,8-12,14,23H,6-7H2,1-4H3,(H2,31,34)/t23?,25-,42-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.59 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134281435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).