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

C21H31F6N3O6S — CID 155854250

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

2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854250) has the molecular formula C21H31F6N3O6S and a molecular weight of 567.55 g/mol. Its IUPAC name is 2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854250
• Molecular Formula: C21H31F6N3O6S
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.18
• IUPAC Name: 2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CCC2(CC1)CC(COC)N(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N3O2S.2C2HF3O2/c1-21-9-8-19-6-3-17(4-7-19)11-15(13-22-2)20(14-17)12-16-18-5-10-23-16;2*3-2(4,5)1(6)7/h5,10,15H,3-4,6-9,11-14H2,1-2H3;2*(H,6,7)
• InChIKey: OLADDMIGSWIYQS-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155854250) is 2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COCCN1CCC2(CC1)CC(COC)N(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is OLADDMIGSWIYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.2C2HF3O2/c1-21-9-8-19-6-3-17(4-7-19)11-15(13-22-2)20(14-17)12-16-18-5-10-23-16;2*3-2(4,5)1(6)7/h5,10,15H,3-4,6-9,11-14H2,1-2H3;2*(H,6,7).

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

2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.55 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).