[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C17H15F4N3O4S2 — CID 155839539

About [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155839539) has the molecular formula C17H15F4N3O4S2 and a molecular weight of 465.45 g/mol. Its IUPAC name is [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155839539
• Molecular Formula: C17H15F4N3O4S2
• Molecular Weight: 465.45 g/mol
• Exact Mass: 465.04
• IUPAC Name: [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cscn1)N1CC2(CC(Oc3ncccc3F)CS2)C1
• InChI: InChI=1S/C15H14FN3O2S2.C2HF3O2/c16-11-2-1-3-17-13(11)21-10-4-15(23-5-10)7-19(8-15)14(20)12-6-22-9-18-12;3-2(4,5)1(6)7/h1-3,6,9-10H,4-5,7-8H2;(H,6,7)
• InChIKey: UCZXMGLENVQFKD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155839539) is [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CC2(CC(Oc3ncccc3F)CS2)C1.

What is the InChIKey of [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is UCZXMGLENVQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S2.C2HF3O2/c16-11-2-1-3-17-13(11)21-10-4-15(23-5-10)7-19(8-15)14(20)12-6-22-9-18-12;3-2(4,5)1(6)7/h1-3,6,9-10H,4-5,7-8H2;(H,6,7).

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

[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 465.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).