[(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

C16H23N3O3S — CID 124786554

IUPAC[(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@@H]1C[C@@H]2OCC[C@@H]2N(Cc2nccs2)C1)N1CCCCO1
InChIInChI=1S/C16H23N3O3S/c20-16(19-5-1-2-6-22-19)12-9-14-13(3-7-21-14)18(10-12)11-15-17-4-8-23-15/h4,8,12-14H,1-3,5-7,9-11H2/t12-,13+,14+/m1/s1
InChIKeyBUUNGMZWJBLEMU-RDBSUJKOSA-N
MW337.45 g/mol
LogP1.68
Rot. Bonds3

About [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

[(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (PubChem CID 124786554) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
PubChem CID124786554
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name[(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@@H]1C[C@@H]2OCC[C@@H]2N(Cc2nccs2)C1)N1CCCCO1
InChIInChI=1S/C16H23N3O3S/c20-16(19-5-1-2-6-22-19)12-9-14-13(3-7-21-14)18(10-12)11-15-17-4-8-23-15/h4,8,12-14H,1-3,5-7,9-11H2/t12-,13+,14+/m1/s1
InChIKeyBUUNGMZWJBLEMU-RDBSUJKOSA-N
XLogP1.68
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (CID 124786554) is [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is O=C([C@@H]1C[C@@H]2OCC[C@@H]2N(Cc2nccs2)C1)N1CCCCO1.
What is the InChIKey of [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The InChIKey is BUUNGMZWJBLEMU-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H23N3O3S/c20-16(19-5-1-2-6-22-19)12-9-14-13(3-7-21-14)18(10-12)11-15-17-4-8-23-15/h4,8,12-14H,1-3,5-7,9-11H2/t12-,13+,14+/m1/s1.
What are the key properties of [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
[(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone has a molecular weight of 337.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 124786554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).