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

C16H17F2N5OS — CID 86343725

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCn1ncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIInChI=1S/C16H17F2N5OS/c1-23-20-6-13(22-23)14-4-9-7-25-15(19)21-16(9,8-24-14)11-3-2-10(17)5-12(11)18/h2-3,5-6,9,14H,4,7-8H2,1H3,(H2,19,21)/t9-,14+,16-/m0/s1
InChIKeyRHOCNDGDVTUWRH-JNHRWOMLSA-N
MW365.41 g/mol
LogP2.13
Rot. Bonds2

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 86343725) has the molecular formula C16H17F2N5OS and a molecular weight of 365.41 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID86343725
Molecular FormulaC16H17F2N5OS
Molecular Weight365.41 g/mol
Exact Mass365.11
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCn1ncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIInChI=1S/C16H17F2N5OS/c1-23-20-6-13(22-23)14-4-9-7-25-15(19)21-16(9,8-24-14)11-3-2-10(17)5-12(11)18/h2-3,5-6,9,14H,4,7-8H2,1H3,(H2,19,21)/t9-,14+,16-/m0/s1
InChIKeyRHOCNDGDVTUWRH-JNHRWOMLSA-N
XLogP2.13
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 86343725) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-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-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cn1ncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is RHOCNDGDVTUWRH-JNHRWOMLSA-N. The full InChI is InChI=1S/C16H17F2N5OS/c1-23-20-6-13(22-23)14-4-9-7-25-15(19)21-16(9,8-24-14)11-3-2-10(17)5-12(11)18/h2-3,5-6,9,14H,4,7-8H2,1H3,(H2,19,21)/t9-,14+,16-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-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 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyltriazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86343725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).