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

C17H17F2N3O2S — CID 72547067

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1
InChIInChI=1S/C17H17F2N3O2S/c1-9-6-21-15(24-9)14-4-10-7-25-16(20)22-17(10,8-23-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/m0/s1
InChIKeyLQWKUOMOKQCQMP-IXBGWNDUSA-N
MW365.41 g/mol
LogP3.30
Rot. Bonds2

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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 72547067) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID72547067
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1
InChIInChI=1S/C17H17F2N3O2S/c1-9-6-21-15(24-9)14-4-10-7-25-16(20)22-17(10,8-23-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/m0/s1
InChIKeyLQWKUOMOKQCQMP-IXBGWNDUSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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

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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 72547067) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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 LQWKUOMOKQCQMP-IXBGWNDUSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c1-9-6-21-15(24-9)14-4-10-7-25-16(20)22-17(10,8-23-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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 365.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-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 72547067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).