7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C19H19F6N3O5S2 — CID 155824411

About 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824411) has the molecular formula C19H19F6N3O5S2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824411
• Molecular Formula: C19H19F6N3O5S2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.07
• IUPAC Name: 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC2CSC3(C2)CN(Cc2nccs2)C3)c1
• InChI: InChI=1S/C15H17N3OS2.2C2HF3O2/c1-2-12(7-16-3-1)19-13-6-15(21-9-13)10-18(11-15)8-14-17-4-5-20-14;2*3-2(4,5)1(6)7/h1-5,7,13H,6,8-11H2;2*(H,6,7)
• InChIKey: KVFMKOUCUFIGOT-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155824411) is 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC2CSC3(C2)CN(Cc2nccs2)C3)c1.

What is the InChIKey of 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KVFMKOUCUFIGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2.2C2HF3O2/c1-2-12(7-16-3-1)19-13-6-15(21-9-13)10-18(11-15)8-14-17-4-5-20-14;2*3-2(4,5)1(6)7/h1-5,7,13H,6,8-11H2;2*(H,6,7).

What are the key properties of 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).