(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C19H22F6N4O6S — CID 127023025

About (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023025) has the molecular formula C19H22F6N4O6S and a molecular weight of 548.46 g/mol. Its IUPAC name is (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023025
• Molecular Formula: C19H22F6N4O6S
• Molecular Weight: 548.46 g/mol
• Exact Mass: 548.12
• IUPAC Name: (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(Cc3scnc3C)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20N4O2S.2C2HF3O2/c1-9-14(22-8-16-9)7-19-6-11(15-17-10(2)18-21-15)5-13-12(19)3-4-20-13;2*3-2(4,5)1(6)7/h8,11-13H,3-7H2,1-2H3;2*(H,6,7)/t11-,12+,13+;;/m0../s1
• InChIKey: CUBAPKYIHSORGY-QDDWCWDGSA-N
• XLogP: 3.56
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.46
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127023025) is (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid) is Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(Cc3scnc3C)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CUBAPKYIHSORGY-QDDWCWDGSA-N. The full InChI is InChI=1S/C15H20N4O2S.2C2HF3O2/c1-9-14(22-8-16-9)7-19-6-11(15-17-10(2)18-21-15)5-13-12(19)3-4-20-13;2*3-2(4,5)1(6)7/h8,11-13H,3-7H2,1-2H3;2*(H,6,7)/t11-,12+,13+;;/m0../s1.

What are the key properties of (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).