10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

C24H27F9N4O7S — CID 155825206

About 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155825206) has the molecular formula C24H27F9N4O7S and a molecular weight of 686.55 g/mol. Its IUPAC name is 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825206
• Molecular Formula: C24H27F9N4O7S
• Molecular Weight: 686.55 g/mol
• Exact Mass: 686.15
• IUPAC Name: 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)nc1
• InChI: InChI=1S/C18H24N4OS.3C2HF3O2/c1-2-5-19-16(3-1)11-22-8-9-23-15-18(14-22)4-7-21(13-18)12-17-20-6-10-24-17;3*3-2(4,5)1(6)7/h1-3,5-6,10H,4,7-9,11-15H2;3*(H,6,7)
• InChIKey: DMAGLFWMISGTFJ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 153.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155825206) is 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)nc1.

What is the InChIKey of 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is DMAGLFWMISGTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.3C2HF3O2/c1-2-5-19-16(3-1)11-22-8-9-23-15-18(14-22)4-7-21(13-18)12-17-20-6-10-24-17;3*3-2(4,5)1(6)7/h1-3,5-6,10H,4,7-9,11-15H2;3*(H,6,7).

What are the key properties of 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?

10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).