7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid

C14H19F3N2O4S — CID 155860305

IUPAC7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CC2COCC(C1)N2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-15-11-4-9-7-16-8-10(5-11)14(9)6-12-13-2-3-17-12;3-2(4,5)1(6)7/h2-3,9-11H,4-8H2,1H3;(H,6,7)
InChIKeyNXBSIRKGPLBYPG-UHFFFAOYSA-N
MW368.38 g/mol
LogP2.15
Rot. Bonds3

About 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid

7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155860305) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
PubChem CID155860305
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CC2COCC(C1)N2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-15-11-4-9-7-16-8-10(5-11)14(9)6-12-13-2-3-17-12;3-2(4,5)1(6)7/h2-3,9-11H,4-8H2,1H3;(H,6,7)
InChIKeyNXBSIRKGPLBYPG-UHFFFAOYSA-N
XLogP2.15
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid (CID 155860305) is 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid is COC1CC2COCC(C1)N2Cc1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is NXBSIRKGPLBYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.C2HF3O2/c1-15-11-4-9-7-16-8-10(5-11)14(9)6-12-13-2-3-17-12;3-2(4,5)1(6)7/h2-3,9-11H,4-8H2,1H3;(H,6,7).
What are the key properties of 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 368.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).