[3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N3O5S — CID 155847515

About [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155847515) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155847515
• Molecular Formula: C20H22F3N3O5S
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.12
• IUPAC Name: [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CC1)CC(OCc1ccccn1)CO2
• InChI: InChI=1S/C18H21N3O3S.C2HF3O2/c22-17(16-12-25-13-20-16)21-7-4-18(5-8-21)9-15(11-24-18)23-10-14-3-1-2-6-19-14;3-2(4,5)1(6)7/h1-3,6,12-13,15H,4-5,7-11H2;(H,6,7)
• InChIKey: GGQCIMWFSHQRRR-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155847515) is [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CC1)CC(OCc1ccccn1)CO2.

What is the InChIKey of [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is GGQCIMWFSHQRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.C2HF3O2/c22-17(16-12-25-13-20-16)21-7-4-18(5-8-21)9-15(11-24-18)23-10-14-3-1-2-6-19-14;3-2(4,5)1(6)7/h1-3,6,12-13,15H,4-5,7-11H2;(H,6,7).

What are the key properties of [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

[3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 473.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).