3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid

C19H22N2O3S — CID 121397635

IUPAC3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
SMILESCCc1cnc(-c2cc(O[C@H]3CN4CCC3CC4)cc(C(=O)O)c2)s1
InChIInChI=1S/C19H22N2O3S/c1-2-16-10-20-18(25-16)13-7-14(19(22)23)9-15(8-13)24-17-11-21-5-3-12(17)4-6-21/h7-10,12,17H,2-6,11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyLWHQMDGSNDAMFT-KRWDZBQOSA-N
MW358.46 g/mol
LogP3.54
Rot. Bonds5

About 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid

3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 121397635) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID121397635
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
SMILESCCc1cnc(-c2cc(O[C@H]3CN4CCC3CC4)cc(C(=O)O)c2)s1
InChIInChI=1S/C19H22N2O3S/c1-2-16-10-20-18(25-16)13-7-14(19(22)23)9-15(8-13)24-17-11-21-5-3-12(17)4-6-21/h7-10,12,17H,2-6,11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyLWHQMDGSNDAMFT-KRWDZBQOSA-N
XLogP3.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate
CID 121397743
4-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 62651340
3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397723
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480
3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid
CID 121397311
3-(oxolan-3-yloxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid
CID 153094492
3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397417
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397688
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397148
3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(5-methylpyrazin-2-yl)ethyl]-5-[(3R)-oxolan-3-yl]oxybenzamide
CID 134328339
methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-hydroxybenzoate
CID 121397503
3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid
CID 145096537

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid (CID 121397635) is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid is CCc1cnc(-c2cc(O[C@H]3CN4CCC3CC4)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is LWHQMDGSNDAMFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-2-16-10-20-18(25-16)13-7-14(19(22)23)9-15(8-13)24-17-11-21-5-3-12(17)4-6-21/h7-10,12,17H,2-6,11H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid?
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 358.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 121397635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).