7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C16H21F3N2O3S — CID 171694485

About 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 171694485) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 171694485
• Molecular Formula: C16H21F3N2O3S
• Molecular Weight: 378.42 g/mol
• Exact Mass: 378.12
• IUPAC Name: 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: CCOC1CSC2(C1)CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H20N2OS.C2HF3O2/c1-2-17-13-6-14(18-9-13)10-16(11-14)8-12-4-3-5-15-7-12;3-2(4,5)1(6)7/h3-5,7,13H,2,6,8-11H2,1H3;(H,6,7)
• InChIKey: GCJGCBSEKMHPAV-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.42
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 171694485) is 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCOC1CSC2(C1)CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is GCJGCBSEKMHPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.C2HF3O2/c1-2-17-13-6-14(18-9-13)10-16(11-14)8-12-4-3-5-15-7-12;3-2(4,5)1(6)7/h3-5,7,13H,2,6,8-11H2,1H3;(H,6,7).

What are the key properties of 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 378.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).