(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

C19H21FN4O2S — CID 58406089

IUPAC(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
SMILESCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1
InChIInChI=1S/C19H21FN4O2S/c1-25-9-14-8-13-10-27-18(21)23-19(13,11-26-14)15-7-12(4-5-16(15)20)17-3-2-6-22-24-17/h2-7,13-14H,8-11H2,1H3,(H2,21,23)/t13-,14+,19-/m0/s1
InChIKeyZHPUUIMFCAIHNX-KSMMKXTCSA-N
MW388.47 g/mol
LogP2.59
Rot. Bonds4

About (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

(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 (PubChem CID 58406089) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58406089
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name(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
SMILESCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1
InChIInChI=1S/C19H21FN4O2S/c1-25-9-14-8-13-10-27-18(21)23-19(13,11-26-14)15-7-12(4-5-16(15)20)17-3-2-6-22-24-17/h2-7,13-14H,8-11H2,1H3,(H2,21,23)/t13-,14+,19-/m0/s1
InChIKeyZHPUUIMFCAIHNX-KSMMKXTCSA-N
XLogP2.59
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
tert-butyl N-[(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-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58406075
(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)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
CID 67216834
[(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
[(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-yl]-carboxycarbamic acid
CID 67952289
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1.
What is the InChIKey of (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?
The InChIKey is ZHPUUIMFCAIHNX-KSMMKXTCSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-25-9-14-8-13-10-27-18(21)23-19(13,11-26-14)15-7-12(4-5-16(15)20)17-3-2-6-22-24-17/h2-7,13-14H,8-11H2,1H3,(H2,21,23)/t13-,14+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58406089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).