N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C16H16F2N4OS — CID 143968458

IUPACN-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESFNC1=NC2(c3cc(-c4ccn[nH]4)ccc3F)COCCC2CS1
InChIInChI=1S/C16H16F2N4OS/c17-13-2-1-10(14-3-5-19-22-14)7-12(13)16-9-23-6-4-11(16)8-24-15(20-16)21-18/h1-3,5,7,11H,4,6,8-9H2,(H,19,22)(H,20,21)
InChIKeyCPUACWXTWUALHJ-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.02
Rot. Bonds2

About N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 143968458) has the molecular formula C16H16F2N4OS and a molecular weight of 350.39 g/mol. Its IUPAC name is N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound NameN-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID143968458
Molecular FormulaC16H16F2N4OS
Molecular Weight350.39 g/mol
Exact Mass350.10
IUPAC NameN-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESFNC1=NC2(c3cc(-c4ccn[nH]4)ccc3F)COCCC2CS1
InChIInChI=1S/C16H16F2N4OS/c17-13-2-1-10(14-3-5-19-22-14)7-12(13)16-9-23-6-4-11(16)8-24-15(20-16)21-18/h1-3,5,7,11H,4,6,8-9H2,(H,19,22)(H,20,21)
InChIKeyCPUACWXTWUALHJ-UHFFFAOYSA-N
XLogP3.02
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 143968458) is N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is FNC1=NC2(c3cc(-c4ccn[nH]4)ccc3F)COCCC2CS1.
What is the InChIKey of N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is CPUACWXTWUALHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4OS/c17-13-2-1-10(14-3-5-19-22-14)7-12(13)16-9-23-6-4-11(16)8-24-15(20-16)21-18/h1-3,5,7,11H,4,6,8-9H2,(H,19,22)(H,20,21).
What are the key properties of N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 350.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 143968458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).