5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H25F3N2O4S — CID 118744430

IUPAC5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-18-11-13-12-19-8-4-15(13)2-6-17(7-3-15)10-14-16-5-9-20-14;3-2(4,5)1(6)7/h5,9,13H,2-4,6-8,10-12H2,1H3;(H,6,7)
InChIKeyXSXOGKDCVQDRST-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.04
Rot. Bonds4

About 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744430) has the molecular formula C17H25F3N2O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744430
Molecular FormulaC17H25F3N2O4S
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-18-11-13-12-19-8-4-15(13)2-6-17(7-3-15)10-14-16-5-9-20-14;3-2(4,5)1(6)7/h5,9,13H,2-4,6-8,10-12H2,1H3;(H,6,7)
InChIKeyXSXOGKDCVQDRST-UHFFFAOYSA-N
XLogP3.04
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744430) is 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COCC1COCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is XSXOGKDCVQDRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2HF3O2/c1-18-11-13-12-19-8-4-15(13)2-6-17(7-3-15)10-14-16-5-9-20-14;3-2(4,5)1(6)7/h5,9,13H,2-4,6-8,10-12H2,1H3;(H,6,7).
What are the key properties of 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 410.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).