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

C18H19F2N3O2S — CID 91819735

IUPAC(6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1nc([C@H]2CC3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)oc1C
InChIInChI=1S/C18H19F2N3O2S/c1-9-10(2)25-16(22-9)15-5-11-7-26-17(21)23-18(11,8-24-15)13-4-3-12(19)6-14(13)20/h3-4,6,11,15H,5,7-8H2,1-2H3,(H2,21,23)/t11?,15-,18+/m1/s1
InChIKeyONVXCGHYMYSNTM-HLSDDEKHSA-N
MW379.43 g/mol
LogP3.60
Rot. Bonds2

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

(6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 91819735) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID91819735
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name(6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1nc([C@H]2CC3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)oc1C
InChIInChI=1S/C18H19F2N3O2S/c1-9-10(2)25-16(22-9)15-5-11-7-26-17(21)23-18(11,8-24-15)13-4-3-12(19)6-14(13)20/h3-4,6,11,15H,5,7-8H2,1-2H3,(H2,21,23)/t11?,15-,18+/m1/s1
InChIKeyONVXCGHYMYSNTM-HLSDDEKHSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-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 (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 91819735) is (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-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 (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cc1nc([C@H]2CC3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)oc1C.
What is the InChIKey of (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ONVXCGHYMYSNTM-HLSDDEKHSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-9-10(2)25-16(22-9)15-5-11-7-26-17(21)23-18(11,8-24-15)13-4-3-12(19)6-14(13)20/h3-4,6,11,15H,5,7-8H2,1-2H3,(H2,21,23)/t11?,15-,18+/m1/s1.
What are the key properties of (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-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 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-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 91819735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).