2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C26H31F9N4O7S — CID 118747158

About 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747158) has the molecular formula C26H31F9N4O7S and a molecular weight of 714.60 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 118747158
• Molecular Formula: C26H31F9N4O7S
• Molecular Weight: 714.60 g/mol
• Exact Mass: 714.18
• IUPAC Name: 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• SMILES: COCC1CC2(CCN(Cc3nccs3)CC2)CN1Cc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N4OS.3C2HF3O2/c1-25-15-18-12-20(16-24(18)13-17-4-2-3-7-21-17)5-9-23(10-6-20)14-19-22-8-11-26-19;3*3-2(4,5)1(6)7/h2-4,7-8,11,18H,5-6,9-10,12-16H2,1H3;3*(H,6,7)
• InChIKey: NGWKJQVIWWDKJN-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 153.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 118747158) is 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(Cc3nccs3)CC2)CN1Cc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NGWKJQVIWWDKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.3C2HF3O2/c1-25-15-18-12-20(16-24(18)13-17-4-2-3-7-21-17)5-9-23(10-6-20)14-19-22-8-11-26-19;3*3-2(4,5)1(6)7/h2-4,7-8,11,18H,5-6,9-10,12-16H2,1H3;3*(H,6,7).

What are the key properties of 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 714.60 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).