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;methoxymethane

C18H22F2N4O2S — CID 143968457

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;methoxymethane
SMILESCOC.FNC1=NC2(c3cc(-c4ccn[nH]4)ccc3F)COCCC2CS1
InChIInChI=1S/C16H16F2N4OS.C2H6O/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;1-3-2/h1-3,5,7,11H,4,6,8-9H2,(H,19,22)(H,20,21);1-2H3
InChIKeyKVLZUEOFRTWITR-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.29
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;methoxymethane

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;methoxymethane (PubChem CID 143968457) has the molecular formula C18H22F2N4O2S and a molecular weight of 396.46 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;methoxymethane.

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;methoxymethane
PubChem CID143968457
Molecular FormulaC18H22F2N4O2S
Molecular Weight396.46 g/mol
Exact Mass396.14
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;methoxymethane
SMILESCOC.FNC1=NC2(c3cc(-c4ccn[nH]4)ccc3F)COCCC2CS1
InChIInChI=1S/C16H16F2N4OS.C2H6O/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;1-3-2/h1-3,5,7,11H,4,6,8-9H2,(H,19,22)(H,20,21);1-2H3
InChIKeyKVLZUEOFRTWITR-UHFFFAOYSA-N
XLogP3.29
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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;methoxymethane with MolForge

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Related Compounds

(4ar,6r,8as)-8a-(2,4-Difluorophenyl)-6-(1h-Pyrazol-4-Yl)-4,4a,5,6,8,8a-Hexahydropyrano[3,4-D][1,3]thiazin-2-Amine
CID 91757962
(4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415493
(4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415496
(4aS,5R,7aS)-7a-(2-fluoro-5-pyridazin-3-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415613
tert-butyl N-[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 58405978
(4aR,6R,8aS)-8a-[2-fluoro-5-(5-methyl-1H-pyrazol-3-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406042
(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406078
(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406089
[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67217121
(4aS,5R,7aS)-7a-(2-fluoro-5-pyridazin-3-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
CID 68296197
[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid
CID 68586153
(6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 70229690

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;methoxymethane?
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;methoxymethane (CID 143968457) 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;methoxymethane.
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;methoxymethane?
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;methoxymethane is COC.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;methoxymethane?
The InChIKey is KVLZUEOFRTWITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4OS.C2H6O/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;1-3-2/h1-3,5,7,11H,4,6,8-9H2,(H,19,22)(H,20,21);1-2H3.
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;methoxymethane?
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;methoxymethane has a molecular weight of 396.46 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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;methoxymethane is sourced from PubChem (CID 143968457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).