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

C17H23F3N2O4S — CID 155834623

IUPAC7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C3COCC2CC(OCC2CC2)C3)n1
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)8-19-14-5-12-9-18-10-13(6-14)17(12)7-15-16-3-4-20-15;3-2(4,5)1(6)7/h3-4,11-14H,1-2,5-10H2;(H,6,7)
InChIKeyIRDZUETTZRFCNT-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.93
Rot. Bonds5

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

7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155834623) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
PubChem CID155834623
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C3COCC2CC(OCC2CC2)C3)n1
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)8-19-14-5-12-9-18-10-13(6-14)17(12)7-15-16-3-4-20-15;3-2(4,5)1(6)7/h3-4,11-14H,1-2,5-10H2;(H,6,7)
InChIKeyIRDZUETTZRFCNT-UHFFFAOYSA-N
XLogP2.93
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid (CID 155834623) is 7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2C3COCC2CC(OCC2CC2)C3)n1.
What is the InChIKey of 7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is IRDZUETTZRFCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)8-19-14-5-12-9-18-10-13(6-14)17(12)7-15-16-3-4-20-15;3-2(4,5)1(6)7/h3-4,11-14H,1-2,5-10H2;(H,6,7).
What are the key properties of 7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).