(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

C19H23FN4O2S — CID 58406042

IUPAC(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
SMILESCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(-c3cc(C)[nH]n3)ccc2F)CO1
InChIInChI=1S/C19H23FN4O2S/c1-11-5-17(24-23-11)12-3-4-16(20)15(6-12)19-10-26-14(8-25-2)7-13(19)9-27-18(21)22-19/h3-6,13-14H,7-10H2,1-2H3,(H2,21,22)(H,23,24)/t13-,14+,19-/m0/s1
InChIKeyNZDAOHDOIMFQQV-KSMMKXTCSA-N
MW390.48 g/mol
LogP2.83
Rot. Bonds4

About (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

(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 (PubChem CID 58406042) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58406042
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Name(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
SMILESCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(-c3cc(C)[nH]n3)ccc2F)CO1
InChIInChI=1S/C19H23FN4O2S/c1-11-5-17(24-23-11)12-3-4-16(20)15(6-12)19-10-26-14(8-25-2)7-13(19)9-27-18(21)22-19/h3-6,13-14H,7-10H2,1-2H3,(H2,21,22)(H,23,24)/t13-,14+,19-/m0/s1
InChIKeyNZDAOHDOIMFQQV-KSMMKXTCSA-N
XLogP2.83
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(-c3cc(C)[nH]n3)ccc2F)CO1.
What is the InChIKey of (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?
The InChIKey is NZDAOHDOIMFQQV-KSMMKXTCSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c1-11-5-17(24-23-11)12-3-4-16(20)15(6-12)19-10-26-14(8-25-2)7-13(19)9-27-18(21)22-19/h3-6,13-14H,7-10H2,1-2H3,(H2,21,22)(H,23,24)/t13-,14+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58406042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).