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

C18H19F4N3O3S2 — CID 155836903

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

7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155836903) has the molecular formula C18H19F4N3O3S2 and a molecular weight of 465.49 g/mol. Its IUPAC name is 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155836903
• Molecular Formula: C18H19F4N3O3S2
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.08
• IUPAC Name: 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncsc1CN1CC2(CC(Oc3ncccc3F)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H18FN3OS2.C2HF3O2/c1-11-14(22-10-19-11)6-20-8-16(9-20)5-12(7-23-16)21-15-13(17)3-2-4-18-15;3-2(4,5)1(6)7/h2-4,10,12H,5-9H2,1H3;(H,6,7)
• InChIKey: RZZKEDKTZFJSDB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 75.55 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	465.49
LogP ≤ 5	3.76
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]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155836903) is 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC2(CC(Oc3ncccc3F)CS2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is RZZKEDKTZFJSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS2.C2HF3O2/c1-11-14(22-10-19-11)6-20-8-16(9-20)5-12(7-23-16)21-15-13(17)3-2-4-18-15;3-2(4,5)1(6)7/h2-4,10,12H,5-9H2,1H3;(H,6,7).

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

7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 3.76, 4 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]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).