(4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C17H17FN4OS — CID 143968497

IUPAC(4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cccnn4)ccc3F)COCC[C@H]2CS1
InChIInChI=1S/C17H17FN4OS/c18-14-4-3-11(15-2-1-6-20-22-15)8-13(14)17-10-23-7-5-12(17)9-24-16(19)21-17/h1-4,6,8,12H,5,7,9-10H2,(H2,19,21)/t12-,17-/m0/s1
InChIKeyOPGWHPJXZKDLBC-SJCJKPOMSA-N
MW344.42 g/mol
LogP2.58
Rot. Bonds2

About (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 143968497) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID143968497
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name(4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cccnn4)ccc3F)COCC[C@H]2CS1
InChIInChI=1S/C17H17FN4OS/c18-14-4-3-11(15-2-1-6-20-22-15)8-13(14)17-10-23-7-5-12(17)9-24-16(19)21-17/h1-4,6,8,12H,5,7,9-10H2,(H2,19,21)/t12-,17-/m0/s1
InChIKeyOPGWHPJXZKDLBC-SJCJKPOMSA-N
XLogP2.58
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-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,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 143968497) is (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(-c4cccnn4)ccc3F)COCC[C@H]2CS1.
What is the InChIKey of (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is OPGWHPJXZKDLBC-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H17FN4OS/c18-14-4-3-11(15-2-1-6-20-22-15)8-13(14)17-10-23-7-5-12(17)9-24-16(19)21-17/h1-4,6,8,12H,5,7,9-10H2,(H2,19,21)/t12-,17-/m0/s1.
What are the key properties of (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 344.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 143968497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).