11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C17H26F3N3O4S — CID 155850336

IUPAC11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC2(CCCN(c3nccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.C2HF3O2/c1-19-8-6-17-7-9-20-13-15(11-17)3-2-5-18(12-15)14-16-4-10-21-14;3-2(4,5)1(6)7/h4,10H,2-3,5-9,11-13H2,1H3;(H,6,7)
InChIKeyJKDKHMFKMVALDS-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.34
Rot. Bonds4

About 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155850336) has the molecular formula C17H26F3N3O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID155850336
Molecular FormulaC17H26F3N3O4S
Molecular Weight425.47 g/mol
Exact Mass425.16
IUPAC Name11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC2(CCCN(c3nccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.C2HF3O2/c1-19-8-6-17-7-9-20-13-15(11-17)3-2-5-18(12-15)14-16-4-10-21-14;3-2(4,5)1(6)7/h4,10H,2-3,5-9,11-13H2,1H3;(H,6,7)
InChIKeyJKDKHMFKMVALDS-UHFFFAOYSA-N
XLogP2.34
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155850336) is 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is COCCN1CCOCC2(CCCN(c3nccs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is JKDKHMFKMVALDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.C2HF3O2/c1-19-8-6-17-7-9-20-13-15(11-17)3-2-5-18(12-15)14-16-4-10-21-14;3-2(4,5)1(6)7/h4,10H,2-3,5-9,11-13H2,1H3;(H,6,7).
What are the key properties of 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 425.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).