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

C21H22N4O2 — CID 11552277

IUPAC2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESNc1ccc(-c2nc3c(C(=O)NC4CN5CCC4CC5)cccc3o2)cc1
InChIInChI=1S/C21H22N4O2/c22-15-6-4-14(5-7-15)21-24-19-16(2-1-3-18(19)27-21)20(26)23-17-12-25-10-8-13(17)9-11-25/h1-7,13,17H,8-12,22H2,(H,23,26)
InChIKeyLYMHTVVVZSGXMY-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.90
Rot. Bonds3

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

2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 11552277) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID11552277
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESNc1ccc(-c2nc3c(C(=O)NC4CN5CCC4CC5)cccc3o2)cc1
InChIInChI=1S/C21H22N4O2/c22-15-6-4-14(5-7-15)21-24-19-16(2-1-3-18(19)27-21)20(26)23-17-12-25-10-8-13(17)9-11-25/h1-7,13,17H,8-12,22H2,(H,23,26)
InChIKeyLYMHTVVVZSGXMY-UHFFFAOYSA-N
XLogP2.90
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
CID 59017493
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide
CID 24853406
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)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68998556
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66891656
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethenoxy-2-phenyl-1,3-benzoxazole-4-carboxamide
CID 163537932
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 24851722
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane
CID 143281824
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-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
CID 66874655
5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 10236388
2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66892048

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 11552277) is 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide is Nc1ccc(-c2nc3c(C(=O)NC4CN5CCC4CC5)cccc3o2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is LYMHTVVVZSGXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c22-15-6-4-14(5-7-15)21-24-19-16(2-1-3-18(19)27-21)20(26)23-17-12-25-10-8-13(17)9-11-25/h1-7,13,17H,8-12,22H2,(H,23,26).
What are the key properties of 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?
2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 11552277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).