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

C14H18N2O2S — CID 71268733

IUPAC(4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOc1ccccc1[C@]12COCC[C@H]1CSC(N)=N2
InChIInChI=1S/C14H18N2O2S/c1-17-12-5-3-2-4-11(12)14-9-18-7-6-10(14)8-19-13(15)16-14/h2-5,10H,6-9H2,1H3,(H2,15,16)/t10-,14-/m0/s1
InChIKeyKPKGHQOJLMRIRM-HZMBPMFUSA-N
MW278.38 g/mol
LogP1.99
Rot. Bonds2

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

(4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71268733) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71268733
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOc1ccccc1[C@]12COCC[C@H]1CSC(N)=N2
InChIInChI=1S/C14H18N2O2S/c1-17-12-5-3-2-4-11(12)14-9-18-7-6-10(14)8-19-13(15)16-14/h2-5,10H,6-9H2,1H3,(H2,15,16)/t10-,14-/m0/s1
InChIKeyKPKGHQOJLMRIRM-HZMBPMFUSA-N
XLogP1.99
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71268733) is (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is COc1ccccc1[C@]12COCC[C@H]1CSC(N)=N2.
What is the InChIKey of (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is KPKGHQOJLMRIRM-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-17-12-5-3-2-4-11(12)14-9-18-7-6-10(14)8-19-13(15)16-14/h2-5,10H,6-9H2,1H3,(H2,15,16)/t10-,14-/m0/s1.
What are the key properties of (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 278.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71268733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).