(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C15H17F3N2O4S — CID 155839474

About (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155839474) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155839474
• Molecular Formula: C15H17F3N2O4S
• Molecular Weight: 378.37 g/mol
• Exact Mass: 378.09
• IUPAC Name: (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: COC1CSC2(C1)CN(C(=O)c1ccncc1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H16N2O2S.C2HF3O2/c1-17-11-6-13(18-7-11)8-15(9-13)12(16)10-2-4-14-5-3-10;3-2(4,5)1(6)7/h2-5,11H,6-9H2,1H3;(H,6,7)
• InChIKey: OYISCZMMDAKXNM-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.37
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155839474) is (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is COC1CSC2(C1)CN(C(=O)c1ccncc1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is OYISCZMMDAKXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S.C2HF3O2/c1-17-11-6-13(18-7-11)8-15(9-13)12(16)10-2-4-14-5-3-10;3-2(4,5)1(6)7/h2-5,11H,6-9H2,1H3;(H,6,7).

What are the key properties of (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?

(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 378.37 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).