5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C18H27F3N2O4S — CID 155849291

IUPAC5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.C2HF3O2/c1-13-12-21-15(17-13)9-18-6-3-16(4-7-18)5-8-20-11-14(16)10-19-2;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3;(H,6,7)
InChIKeyKUEUDILXXFJGLN-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.35
Rot. Bonds4

About 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155849291) has the molecular formula C18H27F3N2O4S and a molecular weight of 424.49 g/mol. Its IUPAC name is 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155849291
Molecular FormulaC18H27F3N2O4S
Molecular Weight424.49 g/mol
Exact Mass424.16
IUPAC Name5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.C2HF3O2/c1-13-12-21-15(17-13)9-18-6-3-16(4-7-18)5-8-20-11-14(16)10-19-2;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3;(H,6,7)
InChIKeyKUEUDILXXFJGLN-UHFFFAOYSA-N
XLogP3.35
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155849291) is 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COCC1COCCC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is KUEUDILXXFJGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S.C2HF3O2/c1-13-12-21-15(17-13)9-18-6-3-16(4-7-18)5-8-20-11-14(16)10-19-2;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 424.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).