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

C16H17FN4OS — CID 143968453

IUPAC8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3cc(-c4ccn[nH]4)ccc3F)COCCC2CS1
InChIInChI=1S/C16H17FN4OS/c17-13-2-1-10(14-3-5-19-21-14)7-12(13)16-9-22-6-4-11(16)8-23-15(18)20-16/h1-3,5,7,11H,4,6,8-9H2,(H2,18,20)(H,19,21)
InChIKeyRRFBVJQVIRBXHV-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.51
Rot. Bonds2

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

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 143968453) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is 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 Name8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID143968453
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3cc(-c4ccn[nH]4)ccc3F)COCCC2CS1
InChIInChI=1S/C16H17FN4OS/c17-13-2-1-10(14-3-5-19-21-14)7-12(13)16-9-22-6-4-11(16)8-23-15(18)20-16/h1-3,5,7,11H,4,6,8-9H2,(H2,18,20)(H,19,21)
InChIKeyRRFBVJQVIRBXHV-UHFFFAOYSA-N
XLogP2.51
TPSA76.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 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 143968453) is 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 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 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 NC1=NC2(c3cc(-c4ccn[nH]4)ccc3F)COCCC2CS1.
What is the InChIKey of 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 RRFBVJQVIRBXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS/c17-13-2-1-10(14-3-5-19-21-14)7-12(13)16-9-22-6-4-11(16)8-23-15(18)20-16/h1-3,5,7,11H,4,6,8-9H2,(H2,18,20)(H,19,21).
What are the key properties of 8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
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 332.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 143968453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).