(1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate

C24H22N4O2 — CID 42643514

IUPAC(1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCC(C)(C)c1ccc(/C([O-])=N/[n+]2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C24H22N4O2/c1-24(2,3)20-11-9-17(10-12-20)21(29)27-28-15-13-19(14-16-28)23-26-25-22(30-23)18-7-5-4-6-8-18/h4-16H,1-3H3
InChIKeyOHARJFCMQWNHAB-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.56
Rot. Bonds4

About (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate

(1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate (PubChem CID 42643514) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate
PubChem CID42643514
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCC(C)(C)c1ccc(/C([O-])=N/[n+]2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C24H22N4O2/c1-24(2,3)20-11-9-17(10-12-20)21(29)27-28-15-13-19(14-16-28)23-26-25-22(30-23)18-7-5-4-6-8-18/h4-16H,1-3H3
InChIKeyOHARJFCMQWNHAB-UHFFFAOYSA-N
XLogP3.56
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate
CID 42644010
bis(2,2-dimethylpropane);2,5-diphenyl-1,3,4-oxadiazole
CID 160836587
2-(4-tert-butylphenyl)-5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 88993116
2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 159427357
2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 20801992
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
4-tert-butyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzamide
CID 42643768
2-(4-tert-butylphenyl)-5-[4-(2-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 142929751
4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid
CID 101098774
2-(2-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 150681431
4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 132556945
2-(4-tert-butylphenyl)-5-[4-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 58003971

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate?
The IUPAC name of (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate (CID 42643514) is (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate.
What is the SMILES notation for (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate?
The canonical SMILES for (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate is CC(C)(C)c1ccc(/C([O-])=N/[n+]2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate?
The InChIKey is OHARJFCMQWNHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-24(2,3)20-11-9-17(10-12-20)21(29)27-28-15-13-19(14-16-28)23-26-25-22(30-23)18-7-5-4-6-8-18/h4-16H,1-3H3.
What are the key properties of (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate?
(1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate has a molecular weight of 398.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate is sourced from PubChem (CID 42643514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).