(3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

C12H19N3O4S — CID 124811319

IUPAC(3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCCS(=O)(=O)N1CC[C@@H]2OCC[C@]2(c2nc(C)no2)C1
InChIInChI=1S/C12H19N3O4S/c1-3-20(16,17)15-6-4-10-12(8-15,5-7-18-10)11-13-9(2)14-19-11/h10H,3-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyXAOBXEDKPDNICX-JQWIXIFHSA-N
MW301.37 g/mol
LogP0.46
Rot. Bonds3

About (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

(3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 124811319) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID124811319
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name(3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCCS(=O)(=O)N1CC[C@@H]2OCC[C@]2(c2nc(C)no2)C1
InChIInChI=1S/C12H19N3O4S/c1-3-20(16,17)15-6-4-10-12(8-15,5-7-18-10)11-13-9(2)14-19-11/h10H,3-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyXAOBXEDKPDNICX-JQWIXIFHSA-N
XLogP0.46
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124805939
(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 127023861
[(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
CID 97362754
[(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone
CID 124806752
(3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97422279
5-(1-ethylsulfonyl-4-methoxypiperidin-4-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole
CID 132972034
(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97422267
6-ethylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657842
5-(1-bicyclo[2.2.2]octanyl)-3-methyl-1,2,4-oxadiazole
CID 153246826
3-methyl-5-[3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 110257201
5-[(3aS,7aR)-5-methyl-2-(oxetan-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]-3-methyl-1,2,4-oxadiazole
CID 155958960
(4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810775

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 124811319) is (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is CCS(=O)(=O)N1CC[C@@H]2OCC[C@]2(c2nc(C)no2)C1.
What is the InChIKey of (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is XAOBXEDKPDNICX-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-20(16,17)15-6-4-10-12(8-15,5-7-18-10)11-13-9(2)14-19-11/h10H,3-8H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 301.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 124811319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).