(4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C14H22N2O2S — CID 97362987

IUPAC(4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOC[C@]12CCCO[C@H]1CCN(Cc1nccs1)C2
InChIInChI=1S/C14H22N2O2S/c1-17-11-14-4-2-7-18-12(14)3-6-16(10-14)9-13-15-5-8-19-13/h5,8,12H,2-4,6-7,9-11H2,1H3/t12-,14+/m0/s1
InChIKeyICEGIXBQEWTQGY-GXTWGEPZSA-N
MW282.41 g/mol
LogP2.16
Rot. Bonds4

About (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97362987) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97362987
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOC[C@]12CCCO[C@H]1CCN(Cc1nccs1)C2
InChIInChI=1S/C14H22N2O2S/c1-17-11-14-4-2-7-18-12(14)3-6-16(10-14)9-13-15-5-8-19-13/h5,8,12H,2-4,6-7,9-11H2,1H3/t12-,14+/m0/s1
InChIKeyICEGIXBQEWTQGY-GXTWGEPZSA-N
XLogP2.16
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97362987) is (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is COC[C@]12CCCO[C@H]1CCN(Cc1nccs1)C2.
What is the InChIKey of (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is ICEGIXBQEWTQGY-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-17-11-14-4-2-7-18-12(14)3-6-16(10-14)9-13-15-5-8-19-13/h5,8,12H,2-4,6-7,9-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 282.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97362987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).