N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide

C16H11N4O2+ — CID 175446073

IUPACN-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide
SMILESN#Cc1ccc(-c2coc(NC(=O)[n+]3ccccc3)n2)cc1
InChIInChI=1S/C16H10N4O2/c17-10-12-4-6-13(7-5-12)14-11-22-15(18-14)19-16(21)20-8-2-1-3-9-20/h1-9,11H/p+1
InChIKeyVQWFXPACMMLPAR-UHFFFAOYSA-O
MW291.29 g/mol
LogP2.58
Rot. Bonds2

About N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide

N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide (PubChem CID 175446073) has the molecular formula C16H11N4O2+ and a molecular weight of 291.29 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide
PubChem CID175446073
Molecular FormulaC16H11N4O2+
Molecular Weight291.29 g/mol
Exact Mass291.09
IUPAC NameN-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide
SMILESN#Cc1ccc(-c2coc(NC(=O)[n+]3ccccc3)n2)cc1
InChIInChI=1S/C16H10N4O2/c17-10-12-4-6-13(7-5-12)14-11-22-15(18-14)19-16(21)20-8-2-1-3-9-20/h1-9,11H/p+1
InChIKeyVQWFXPACMMLPAR-UHFFFAOYSA-O
XLogP2.58
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-phenyl-1,3-oxazol-4-yl)benzonitrile
CID 58119309
4-(2-iodo-1,3-oxazol-4-yl)benzonitrile
CID 68902484
4-(2-bromo-1,3-oxazol-4-yl)benzonitrile
CID 102974567
2-(4-cyanophenyl)-1,3-oxazole-4-carboxylic acid
CID 62234615
benzyl N-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]carbamate
CID 156694299
N-methyl-4-phenyl-1,3-oxazol-2-amine
CID 71648010
N-(4-cyanophenyl)-2-(thiophene-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 90515476
2-(4-cyanophenyl)-7-fluoroquinoline-4-carboxylic acid
CID 16789242
2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 58610248
2-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]sulfamoyl]acetic acid
CID 139222040
methyl 5-(4-cyanophenyl)furan-3-carboxylate
CID 90487672
2-(4-cyanophenyl)benzoic acid
CID 2757952

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide?
The IUPAC name of N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide (CID 175446073) is N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide?
The canonical SMILES for N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide is N#Cc1ccc(-c2coc(NC(=O)[n+]3ccccc3)n2)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide?
The InChIKey is VQWFXPACMMLPAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H10N4O2/c17-10-12-4-6-13(7-5-12)14-11-22-15(18-14)19-16(21)20-8-2-1-3-9-20/h1-9,11H/p+1.
What are the key properties of N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide?
N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide has a molecular weight of 291.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-carboxamide is sourced from PubChem (CID 175446073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).