8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C25H31F6N3O6S — CID 155868970

About 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868970) has the molecular formula C25H31F6N3O6S and a molecular weight of 615.59 g/mol. Its IUPAC name is 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155868970
• Molecular Formula: C25H31F6N3O6S
• Molecular Weight: 615.59 g/mol
• Exact Mass: 615.18
• IUPAC Name: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1CCC2(CC1)OCCC2CCOCc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N3O2S.2C2HF3O2/c1-17-20(27-16-23-17)14-24-9-6-21(7-10-24)19(5-12-26-21)4-11-25-15-18-3-2-8-22-13-18;2*3-2(4,5)1(6)7/h2-3,8,13,16,19H,4-7,9-12,14-15H2,1H3;2*(H,6,7)
• InChIKey: GUBXYLWXYVLEES-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155868970) is 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CCC2(CC1)OCCC2CCOCc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GUBXYLWXYVLEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.2C2HF3O2/c1-17-20(27-16-23-17)14-24-9-6-21(7-10-24)19(5-12-26-21)4-11-25-15-18-3-2-8-22-13-18;2*3-2(4,5)1(6)7/h2-3,8,13,16,19H,4-7,9-12,14-15H2,1H3;2*(H,6,7).

What are the key properties of 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).