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

C17H18F2N4OS — CID 72547319

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCn1nccc1[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C17H18F2N4OS/c1-23-14(4-5-21-23)15-6-10-8-25-16(20)22-17(10,9-24-15)12-3-2-11(18)7-13(12)19/h2-5,7,10,15H,6,8-9H2,1H3,(H2,20,22)/t10-,15+,17-/m0/s1
InChIKeyFEUAZHJMDOKMNX-FGDXXIHYSA-N
MW364.42 g/mol
LogP2.73
Rot. Bonds2

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrazol-3-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-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 72547319) has the molecular formula C17H18F2N4OS and a molecular weight of 364.42 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrazol-3-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-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID72547319
Molecular FormulaC17H18F2N4OS
Molecular Weight364.42 g/mol
Exact Mass364.12
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCn1nccc1[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C17H18F2N4OS/c1-23-14(4-5-21-23)15-6-10-8-25-16(20)22-17(10,9-24-15)12-3-2-11(18)7-13(12)19/h2-5,7,10,15H,6,8-9H2,1H3,(H2,20,22)/t10-,15+,17-/m0/s1
InChIKeyFEUAZHJMDOKMNX-FGDXXIHYSA-N
XLogP2.73
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrazol-3-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-methylpyrazol-3-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-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 72547319) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrazol-3-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-methylpyrazol-3-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-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cn1nccc1[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is FEUAZHJMDOKMNX-FGDXXIHYSA-N. The full InChI is InChI=1S/C17H18F2N4OS/c1-23-14(4-5-21-23)15-6-10-8-25-16(20)22-17(10,9-24-15)12-3-2-11(18)7-13(12)19/h2-5,7,10,15H,6,8-9H2,1H3,(H2,20,22)/t10-,15+,17-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrazol-3-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-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 364.42 g/mol, XLogP of 2.73, 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-(2-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 72547319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).