1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C16H24F3N3O4S — CID 118744727

IUPAC1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2S.C2HF3O2/c1-18-9-7-17-8-10-19-12-14(17)2-5-16(6-3-14)13-15-4-11-20-13;3-2(4,5)1(6)7/h4,11H,2-3,5-10,12H2,1H3;(H,6,7)
InChIKeyAIWQDJHJIVXZLA-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.09
Rot. Bonds4

About 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744727) has the molecular formula C16H24F3N3O4S and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744727
Molecular FormulaC16H24F3N3O4S
Molecular Weight411.45 g/mol
Exact Mass411.14
IUPAC Name1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2S.C2HF3O2/c1-18-9-7-17-8-10-19-12-14(17)2-5-16(6-3-14)13-15-4-11-20-13;3-2(4,5)1(6)7/h4,11H,2-3,5-10,12H2,1H3;(H,6,7)
InChIKeyAIWQDJHJIVXZLA-UHFFFAOYSA-N
XLogP2.09
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744727) is 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COCCN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is AIWQDJHJIVXZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S.C2HF3O2/c1-18-9-7-17-8-10-19-12-14(17)2-5-16(6-3-14)13-15-4-11-20-13;3-2(4,5)1(6)7/h4,11H,2-3,5-10,12H2,1H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 411.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).