(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C18H19F2N3O2S — CID 91819727

IUPAC(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1cnc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1
InChIInChI=1S/C18H19F2N3O2S/c1-9-7-22-16(25-9)15-6-13-10(2)26-17(21)23-18(13,8-24-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/m1/s1
InChIKeyMUANLMPXGYYLAD-CKMNQQOVSA-N
MW379.43 g/mol
LogP3.68
Rot. Bonds2

About (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 91819727) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID91819727
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1cnc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1
InChIInChI=1S/C18H19F2N3O2S/c1-9-7-22-16(25-9)15-6-13-10(2)26-17(21)23-18(13,8-24-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/m1/s1
InChIKeyMUANLMPXGYYLAD-CKMNQQOVSA-N
XLogP3.68
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 91819727) is (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cc1cnc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1.
What is the InChIKey of (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is MUANLMPXGYYLAD-CKMNQQOVSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-9-7-22-16(25-9)15-6-13-10(2)26-17(21)23-18(13,8-24-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/m1/s1.
What are the key properties of (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 379.43 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 91819727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).