N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide

C23H23N3O3 — CID 163537932

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide
SMILESC=COc1cc(C(=O)NC2CN3CCC2CC3)c2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C23H23N3O3/c1-2-28-17-12-18(22(27)24-19-14-26-10-8-15(19)9-11-26)21-20(13-17)29-23(25-21)16-6-4-3-5-7-16/h2-7,12-13,15,19H,1,8-11,14H2,(H,24,27)
InChIKeyDYPKZVNZTFZYDU-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.84
Rot. Bonds5

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide (PubChem CID 163537932) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide
PubChem CID163537932
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide
SMILESC=COc1cc(C(=O)NC2CN3CCC2CC3)c2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C23H23N3O3/c1-2-28-17-12-18(22(27)24-19-14-26-10-8-15(19)9-11-26)21-20(13-17)29-23(25-21)16-6-4-3-5-7-16/h2-7,12-13,15,19H,1,8-11,14H2,(H,24,27)
InChIKeyDYPKZVNZTFZYDU-UHFFFAOYSA-N
XLogP3.84
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11552277
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
CID 59017493
2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66892048
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-5-phenylbenzamide
CID 11415960
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 59923485
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide
CID 24853406
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68998556
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-piperidin-1-yl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873979
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66891656

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide (CID 163537932) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide is C=COc1cc(C(=O)NC2CN3CCC2CC3)c2nc(-c3ccccc3)oc2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide?
The InChIKey is DYPKZVNZTFZYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-28-17-12-18(22(27)24-19-14-26-10-8-15(19)9-11-26)21-20(13-17)29-23(25-21)16-6-4-3-5-7-16/h2-7,12-13,15,19H,1,8-11,14H2,(H,24,27).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 163537932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).