N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

C21H16N4O3 — CID 45109612

IUPACN-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCc1ccc(Oc2cccc(/C=N/NC(=O)c3ccc4nonc4c3)c2)cc1
InChIInChI=1S/C21H16N4O3/c1-14-5-8-17(9-6-14)27-18-4-2-3-15(11-18)13-22-23-21(26)16-7-10-19-20(12-16)25-28-24-19/h2-13H,1H3,(H,23,26)/b22-13+
InChIKeyMPLCXYSKFVAMTB-LPYMAVHISA-N
MW372.38 g/mol
LogP4.09
Rot. Bonds5

About N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45109612) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45109612
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCc1ccc(Oc2cccc(/C=N/NC(=O)c3ccc4nonc4c3)c2)cc1
InChIInChI=1S/C21H16N4O3/c1-14-5-8-17(9-6-14)27-18-4-2-3-15(11-18)13-22-23-21(26)16-7-10-19-20(12-16)25-28-24-19/h2-13H,1H3,(H,23,26)/b22-13+
InChIKeyMPLCXYSKFVAMTB-LPYMAVHISA-N
XLogP4.09
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45109612) is N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is Cc1ccc(Oc2cccc(/C=N/NC(=O)c3ccc4nonc4c3)c2)cc1.
What is the InChIKey of N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is MPLCXYSKFVAMTB-LPYMAVHISA-N. The full InChI is InChI=1S/C21H16N4O3/c1-14-5-8-17(9-6-14)27-18-4-2-3-15(11-18)13-22-23-21(26)16-7-10-19-20(12-16)25-28-24-19/h2-13H,1H3,(H,23,26)/b22-13+.
What are the key properties of N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45109612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).