[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone

C18H22N4O3S — CID 92571565

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone
SMILESO=C([C@@H]1CN2CCC1CC2)N1CCO[C@@H](c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C18H22N4O3S/c23-18(13-10-21-5-3-12(13)4-6-21)22-7-8-24-14(11-22)17-19-16(20-25-17)15-2-1-9-26-15/h1-2,9,12-14H,3-8,10-11H2/t13-,14-/m1/s1
InChIKeySTMDJVPTHZIQMP-ZIAGYGMSSA-N
MW374.47 g/mol
LogP2.04
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone (PubChem CID 92571565) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone
PubChem CID92571565
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone
SMILESO=C([C@@H]1CN2CCC1CC2)N1CCO[C@@H](c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C18H22N4O3S/c23-18(13-10-21-5-3-12(13)4-6-21)22-7-8-24-14(11-22)17-19-16(20-25-17)15-2-1-9-26-15/h1-2,9,12-14H,3-8,10-11H2/t13-,14-/m1/s1
InChIKeySTMDJVPTHZIQMP-ZIAGYGMSSA-N
XLogP2.04
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone with MolForge

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Related Compounds

3-(3-methylpyrazol-1-yl)-1-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]propan-1-one
CID 92562549
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694
4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 52952732
(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 120835614
(4-bromophenyl)-[(3R)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457358
(3S)-N-cyclohexyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 1457394
(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457355
(5-methyl-1,2-oxazol-4-yl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 68934769
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 67251435
1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 52952191
2-(2-fluorophenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 52952084
2-(2-methylphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 52952293

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone (CID 92571565) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone is O=C([C@@H]1CN2CCC1CC2)N1CCO[C@@H](c2nc(-c3cccs3)no2)C1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone?
The InChIKey is STMDJVPTHZIQMP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(13-10-21-5-3-12(13)4-6-21)22-7-8-24-14(11-22)17-19-16(20-25-17)15-2-1-9-26-15/h1-2,9,12-14H,3-8,10-11H2/t13-,14-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone has a molecular weight of 374.47 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[(2R)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 92571565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).