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

C19H19F2N3O2S — CID 86343338

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)c1
InChIInChI=1S/C19H19F2N3O2S/c1-25-14-4-11(7-23-8-14)17-5-12-9-27-18(22)24-19(12,10-26-17)15-3-2-13(20)6-16(15)21/h2-4,6-8,12,17H,5,9-10H2,1H3,(H2,22,24)/t12-,17+,19-/m0/s1
InChIKeyUHEMQQDCLNXFOB-WILYLXEWSA-N
MW391.44 g/mol
LogP3.40
Rot. Bonds3

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 86343338) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-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-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID86343338
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)c1
InChIInChI=1S/C19H19F2N3O2S/c1-25-14-4-11(7-23-8-14)17-5-12-9-27-18(22)24-19(12,10-26-17)15-3-2-13(20)6-16(15)21/h2-4,6-8,12,17H,5,9-10H2,1H3,(H2,22,24)/t12-,17+,19-/m0/s1
InChIKeyUHEMQQDCLNXFOB-WILYLXEWSA-N
XLogP3.40
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-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-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 86343338) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-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-methoxy-3-pyridinyl)-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-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is COc1cncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)c1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is UHEMQQDCLNXFOB-WILYLXEWSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-25-14-4-11(7-23-8-14)17-5-12-9-27-18(22)24-19(12,10-26-17)15-3-2-13(20)6-16(15)21/h2-4,6-8,12,17H,5,9-10H2,1H3,(H2,22,24)/t12-,17+,19-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 391.44 g/mol, XLogP of 3.40, 3 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-methoxy-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86343338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).