[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C20H19N5O2 — CID 71009966

IUPAC[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1nc(-c2cccc(C(=O)N3C[C@@H]4C[C@H]3CN4c3ccccn3)c2)no1
InChIInChI=1S/C20H19N5O2/c1-13-22-19(23-27-13)14-5-4-6-15(9-14)20(26)25-12-16-10-17(25)11-24(16)18-7-2-3-8-21-18/h2-9,16-17H,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyBTVLUUVUAJRWQI-IRXDYDNUSA-N
MW361.41 g/mol
LogP2.54
Rot. Bonds3

About [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 71009966) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID71009966
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1nc(-c2cccc(C(=O)N3C[C@@H]4C[C@H]3CN4c3ccccn3)c2)no1
InChIInChI=1S/C20H19N5O2/c1-13-22-19(23-27-13)14-5-4-6-15(9-14)20(26)25-12-16-10-17(25)11-24(16)18-7-2-3-8-21-18/h2-9,16-17H,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyBTVLUUVUAJRWQI-IRXDYDNUSA-N
XLogP2.54
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 71009966) is [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is Cc1nc(-c2cccc(C(=O)N3C[C@@H]4C[C@H]3CN4c3ccccn3)c2)no1.
What is the InChIKey of [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is BTVLUUVUAJRWQI-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-13-22-19(23-27-13)14-5-4-6-15(9-14)20(26)25-12-16-10-17(25)11-24(16)18-7-2-3-8-21-18/h2-9,16-17H,10-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 361.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 71009966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).