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

C17H17F2N3O2S — CID 72547068

IUPAC(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@@H]12
InChIInChI=1S/C17H17F2N3O2S/c1-9-12-7-14(15-21-4-5-23-15)24-8-17(12,22-16(20)25-9)11-3-2-10(18)6-13(11)19/h2-6,9,12,14H,7-8H2,1H3,(H2,20,22)/t9-,12+,14-,17-/m1/s1
InChIKeyUVLZAXVMVHTAGW-XMEITWMYSA-N
MW365.41 g/mol
LogP3.38
Rot. Bonds2

About (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(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-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 72547068) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(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-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID72547068
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@@H]12
InChIInChI=1S/C17H17F2N3O2S/c1-9-12-7-14(15-21-4-5-23-15)24-8-17(12,22-16(20)25-9)11-3-2-10(18)6-13(11)19/h2-6,9,12,14H,7-8H2,1H3,(H2,20,22)/t9-,12+,14-,17-/m1/s1
InChIKeyUVLZAXVMVHTAGW-XMEITWMYSA-N
XLogP3.38
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(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-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 72547068) is (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(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-(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-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@@H]12.
What is the InChIKey of (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is UVLZAXVMVHTAGW-XMEITWMYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c1-9-12-7-14(15-21-4-5-23-15)24-8-17(12,22-16(20)25-9)11-3-2-10(18)6-13(11)19/h2-6,9,12,14H,7-8H2,1H3,(H2,20,22)/t9-,12+,14-,17-/m1/s1.
What are the key properties of (4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(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-(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 365.41 g/mol, XLogP of 3.38, 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-(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 72547068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).