(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O6S — CID 155842781

About (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842781) has the molecular formula C22H25F6N3O6S and a molecular weight of 573.51 g/mol. Its IUPAC name is (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842781
• Molecular Formula: C22H25F6N3O6S
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.14
• IUPAC Name: (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4nccs4)C3)C2)nc1
• InChI: InChI=1S/C18H23N3O2S.2C2HF3O2/c1-2-6-19-15(4-1)12-22-16-10-18(23-13-16)5-3-8-21(14-18)11-17-20-7-9-24-17;2*3-2(4,5)1(6)7/h1-2,4,6-7,9,16H,3,5,8,10-14H2;2*(H,6,7)/t16-,18+;;/m1../s1
• InChIKey: KBUBNVMBGLOXFK-UFUZANHXSA-N
• XLogP: 4.14
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155842781) is (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4nccs4)C3)C2)nc1.

What is the InChIKey of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KBUBNVMBGLOXFK-UFUZANHXSA-N. The full InChI is InChI=1S/C18H23N3O2S.2C2HF3O2/c1-2-6-19-15(4-1)12-22-16-10-18(23-13-16)5-3-8-21(14-18)11-17-20-7-9-24-17;2*3-2(4,5)1(6)7/h1-2,4,6-7,9,16H,3,5,8,10-14H2;2*(H,6,7)/t16-,18+;;/m1../s1.

What are the key properties of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).