(1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine

C20H22FN7O3S — CID 155520921

IUPAC(1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)N=C(N)N1C
InChIInChI=1S/C20H22FN7O3S/c1-20(11-32(29,23-2)28(3)19(22)26-20)14-7-12(5-6-15(14)21)17-8-16(27-31-17)18-24-9-13(30-4)10-25-18/h5-10H,11H2,1-4H3,(H2,22,26)/t20-,32-/m0/s1
InChIKeyQOUCEPDVZWWJEY-WEZXKFLESA-N
MW459.51 g/mol
LogP2.43
Rot. Bonds4

About (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine

(1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 155520921) has the molecular formula C20H22FN7O3S and a molecular weight of 459.51 g/mol. Its IUPAC name is (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID155520921
Molecular FormulaC20H22FN7O3S
Molecular Weight459.51 g/mol
Exact Mass459.15
IUPAC Name(1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)N=C(N)N1C
InChIInChI=1S/C20H22FN7O3S/c1-20(11-32(29,23-2)28(3)19(22)26-20)14-7-12(5-6-15(14)21)17-8-16(27-31-17)18-24-9-13(30-4)10-25-18/h5-10H,11H2,1-4H3,(H2,22,26)/t20-,32-/m0/s1
InChIKeyQOUCEPDVZWWJEY-WEZXKFLESA-N
XLogP2.43
TPSA132.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 155520921) is (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine is CN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)N=C(N)N1C.
What is the InChIKey of (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is QOUCEPDVZWWJEY-WEZXKFLESA-N. The full InChI is InChI=1S/C20H22FN7O3S/c1-20(11-32(29,23-2)28(3)19(22)26-20)14-7-12(5-6-15(14)21)17-8-16(27-31-17)18-24-9-13(30-4)10-25-18/h5-10H,11H2,1-4H3,(H2,22,26)/t20-,32-/m0/s1.
What are the key properties of (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 459.51 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 155520921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).