(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C21H22F2N2O2S — CID 71268809

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1
InChIInChI=1S/C21H22F2N2O2S/c22-16-6-7-18(19(23)9-16)21-13-27-17(8-15(21)12-28-20(24)25-21)11-26-10-14-4-2-1-3-5-14/h1-7,9,15,17H,8,10-13H2,(H2,24,25)/t15-,17+,21-/m0/s1
InChIKeyXZRRKGKQINHYFQ-XPIZARPCSA-N
MW404.48 g/mol
LogP3.84
Rot. Bonds5

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71268809) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71268809
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1
InChIInChI=1S/C21H22F2N2O2S/c22-16-6-7-18(19(23)9-16)21-13-27-17(8-15(21)12-28-20(24)25-21)11-26-10-14-4-2-1-3-5-14/h1-7,9,15,17H,8,10-13H2,(H2,24,25)/t15-,17+,21-/m0/s1
InChIKeyXZRRKGKQINHYFQ-XPIZARPCSA-N
XLogP3.84
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-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-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71268809) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-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-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is XZRRKGKQINHYFQ-XPIZARPCSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c22-16-6-7-18(19(23)9-16)21-13-27-17(8-15(21)12-28-20(24)25-21)11-26-10-14-4-2-1-3-5-14/h1-7,9,15,17H,8,10-13H2,(H2,24,25)/t15-,17+,21-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 404.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71268809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).