3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H24F3N3O4S — CID 155852908

About 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155852908) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 155852908
• Molecular Formula: C20H24F3N3O4S
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.14
• IUPAC Name: 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1cncc(OCC2CC3(CCN(Cc4nccs4)CC3)CO2)c1
• InChI: InChI=1S/C18H23N3O2S.C2HF3O2/c1-2-15(11-19-5-1)22-13-16-10-18(14-23-16)3-7-21(8-4-18)12-17-20-6-9-24-17;3-2(4,5)1(6)7/h1-2,5-6,9,11,16H,3-4,7-8,10,12-14H2;(H,6,7)
• InChIKey: JSWNGUYZWQTPIX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155852908) is 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cncc(OCC2CC3(CCN(Cc4nccs4)CC3)CO2)c1.

What is the InChIKey of 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is JSWNGUYZWQTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.C2HF3O2/c1-2-15(11-19-5-1)22-13-16-10-18(14-23-16)3-7-21(8-4-18)12-17-20-6-9-24-17;3-2(4,5)1(6)7/h1-2,5-6,9,11,16H,3-4,7-8,10,12-14H2;(H,6,7).

What are the key properties of 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).