5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide

C23H24N4O2 — CID 71462682

IUPAC5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C23H24N4O2/c28-23(19-14-21(29-26-19)17-6-2-1-3-7-17)25-22-18-8-11-27(12-9-18)20(22)13-16-5-4-10-24-15-16/h1-7,10,14-15,18,20,22H,8-9,11-13H2,(H,25,28)/t20-,22+/m0/s1
InChIKeyJKLCGNDKCNBNMT-RBBKRZOGSA-N
MW388.47 g/mol
LogP3.17
Rot. Bonds5

About 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide

5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 71462682) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID71462682
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C23H24N4O2/c28-23(19-14-21(29-26-19)17-6-2-1-3-7-17)25-22-18-8-11-27(12-9-18)20(22)13-16-5-4-10-24-15-16/h1-7,10,14-15,18,20,22H,8-9,11-13H2,(H,25,28)/t20-,22+/m0/s1
InChIKeyJKLCGNDKCNBNMT-RBBKRZOGSA-N
XLogP3.17
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide (CID 71462682) is 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)on1.
What is the InChIKey of 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is JKLCGNDKCNBNMT-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-23(19-14-21(29-26-19)17-6-2-1-3-7-17)25-22-18-8-11-27(12-9-18)20(22)13-16-5-4-10-24-15-16/h1-7,10,14-15,18,20,22H,8-9,11-13H2,(H,25,28)/t20-,22+/m0/s1.
What are the key properties of 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide?
5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 71462682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).