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

C13H21N3O4S — CID 124805939

IUPAC(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCCCS(=O)(=O)N1CC[C@@H]2OCC[C@]2(c2nc(C)no2)C1
InChIInChI=1S/C13H21N3O4S/c1-3-8-21(17,18)16-6-4-11-13(9-16,5-7-19-11)12-14-10(2)15-20-12/h11H,3-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyCYBPLLGUPYVRIR-AAEUAGOBSA-N
MW315.40 g/mol
LogP0.85
Rot. Bonds4

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

(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 124805939) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID124805939
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCCCS(=O)(=O)N1CC[C@@H]2OCC[C@]2(c2nc(C)no2)C1
InChIInChI=1S/C13H21N3O4S/c1-3-8-21(17,18)16-6-4-11-13(9-16,5-7-19-11)12-14-10(2)15-20-12/h11H,3-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyCYBPLLGUPYVRIR-AAEUAGOBSA-N
XLogP0.85
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (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) is (3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is CCCS(=O)(=O)N1CC[C@@H]2OCC[C@]2(c2nc(C)no2)C1.
What is the InChIKey of (3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is CYBPLLGUPYVRIR-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-8-21(17,18)16-6-4-11-13(9-16,5-7-19-11)12-14-10(2)15-20-12/h11H,3-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 315.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 124805939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).