N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide

C18H23N3O2 — CID 91948768

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C(=O)NC2CN3CCC2CC3)CC(c2ccccc2)=NO1
InChIInChI=1S/C18H23N3O2/c1-18(11-15(20-23-18)13-5-3-2-4-6-13)17(22)19-16-12-21-9-7-14(16)8-10-21/h2-6,14,16H,7-12H2,1H3,(H,19,22)
InChIKeyYMMYBETXZIQRQD-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.78
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide (PubChem CID 91948768) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
PubChem CID91948768
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C(=O)NC2CN3CCC2CC3)CC(c2ccccc2)=NO1
InChIInChI=1S/C18H23N3O2/c1-18(11-15(20-23-18)13-5-3-2-4-6-13)17(22)19-16-12-21-9-7-14(16)8-10-21/h2-6,14,16H,7-12H2,1H3,(H,19,22)
InChIKeyYMMYBETXZIQRQD-UHFFFAOYSA-N
XLogP1.78
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide (CID 91948768) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide is CC1(C(=O)NC2CN3CCC2CC3)CC(c2ccccc2)=NO1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide?
The InChIKey is YMMYBETXZIQRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(11-15(20-23-18)13-5-3-2-4-6-13)17(22)19-16-12-21-9-7-14(16)8-10-21/h2-6,14,16H,7-12H2,1H3,(H,19,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91948768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).