1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C18H18F3N3O5S — CID 155860193

About 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155860193) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155860193
• Molecular Formula: C18H18F3N3O5S
• Molecular Weight: 445.42 g/mol
• Exact Mass: 445.09
• IUPAC Name: 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cocn1)N1CC2(CC(OCc3cccnc3)CS2)C1
• InChI: InChI=1S/C16H17N3O3S.C2HF3O2/c20-15(14-7-21-11-18-14)19-9-16(10-19)4-13(8-23-16)22-6-12-2-1-3-17-5-12;3-2(4,5)1(6)7/h1-3,5,7,11,13H,4,6,8-10H2;(H,6,7)
• InChIKey: MYGWZSVZIQPHFK-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.42
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155860193) is 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cocn1)N1CC2(CC(OCc3cccnc3)CS2)C1.

What is the InChIKey of 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is MYGWZSVZIQPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S.C2HF3O2/c20-15(14-7-21-11-18-14)19-9-16(10-19)4-13(8-23-16)22-6-12-2-1-3-17-5-12;3-2(4,5)1(6)7/h1-3,5,7,11,13H,4,6,8-10H2;(H,6,7).

What are the key properties of 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 445.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).