(4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C16H16FN3OS2 — CID 58405983

IUPAC(4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cccnc4F)cs3)COCC[C@H]2CS1
InChIInChI=1S/C16H16FN3OS2/c17-14-12(2-1-4-19-14)10-6-13(22-7-10)16-9-21-5-3-11(16)8-23-15(18)20-16/h1-2,4,6-7,11H,3,5,8-9H2,(H2,18,20)/t11-,16-/m0/s1
InChIKeyWFHNZHAZKGSOIA-ZBEGNZNMSA-N
MW349.46 g/mol
LogP3.24
Rot. Bonds2

About (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 58405983) has the molecular formula C16H16FN3OS2 and a molecular weight of 349.46 g/mol. Its IUPAC name is (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID58405983
Molecular FormulaC16H16FN3OS2
Molecular Weight349.46 g/mol
Exact Mass349.07
IUPAC Name(4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cccnc4F)cs3)COCC[C@H]2CS1
InChIInChI=1S/C16H16FN3OS2/c17-14-12(2-1-4-19-14)10-6-13(22-7-10)16-9-21-5-3-11(16)8-23-15(18)20-16/h1-2,4,6-7,11H,3,5,8-9H2,(H2,18,20)/t11-,16-/m0/s1
InChIKeyWFHNZHAZKGSOIA-ZBEGNZNMSA-N
XLogP3.24
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-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 (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 58405983) is (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(-c4cccnc4F)cs3)COCC[C@H]2CS1.
What is the InChIKey of (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is WFHNZHAZKGSOIA-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H16FN3OS2/c17-14-12(2-1-4-19-14)10-6-13(22-7-10)16-9-21-5-3-11(16)8-23-15(18)20-16/h1-2,4,6-7,11H,3,5,8-9H2,(H2,18,20)/t11-,16-/m0/s1.
What are the key properties of (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 349.46 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-8a-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 58405983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).