9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid

C16H23F3N2O4S — CID 155834879

IUPAC9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
SMILESCCOC1C2CCC1N(Cc1csc(C)n1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-3-17-14-12-4-5-13(14)18-7-6-16(12)8-11-9-19-10(2)15-11;3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;(H,6,7)
InChIKeyGXEIOYFYCMUORL-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.85
Rot. Bonds4

About 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid

9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155834879) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
PubChem CID155834879
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Name9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
SMILESCCOC1C2CCC1N(Cc1csc(C)n1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-3-17-14-12-4-5-13(14)18-7-6-16(12)8-11-9-19-10(2)15-11;3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;(H,6,7)
InChIKeyGXEIOYFYCMUORL-UHFFFAOYSA-N
XLogP2.85
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid (CID 155834879) is 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid is CCOC1C2CCC1N(Cc1csc(C)n1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is GXEIOYFYCMUORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2HF3O2/c1-3-17-14-12-4-5-13(14)18-7-6-16(12)8-11-9-19-10(2)15-11;3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;(H,6,7).
What are the key properties of 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 396.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).