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

C22H31F6N3O6S — CID 155854980

IUPAC2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(C3CCOC3)CC2)CN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.2C2HF3O2/c1-22-12-16-10-18(14-21(16)11-17-19-5-9-24-17)3-6-20(7-4-18)15-2-8-23-13-15;2*3-2(4,5)1(6)7/h5,9,15-16H,2-4,6-8,10-14H2,1H3;2*(H,6,7)
InChIKeySYNKCGUEIYDIPK-UHFFFAOYSA-N
MW579.56 g/mol
LogP3.50
Rot. Bonds5

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

2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854980) has the molecular formula C22H31F6N3O6S and a molecular weight of 579.56 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854980
Molecular FormulaC22H31F6N3O6S
Molecular Weight579.56 g/mol
Exact Mass579.18
IUPAC Name2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(C3CCOC3)CC2)CN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.2C2HF3O2/c1-22-12-16-10-18(14-21(16)11-17-19-5-9-24-17)3-6-20(7-4-18)15-2-8-23-13-15;2*3-2(4,5)1(6)7/h5,9,15-16H,2-4,6-8,10-14H2,1H3;2*(H,6,7)
InChIKeySYNKCGUEIYDIPK-UHFFFAOYSA-N
XLogP3.50
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155854980) is 2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-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-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(C3CCOC3)CC2)CN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SYNKCGUEIYDIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.2C2HF3O2/c1-22-12-16-10-18(14-21(16)11-17-19-5-9-24-17)3-6-20(7-4-18)15-2-8-23-13-15;2*3-2(4,5)1(6)7/h5,9,15-16H,2-4,6-8,10-14H2,1H3;2*(H,6,7).
What are the key properties of 2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)-8-(oxolan-3-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).