5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide

C17H15N5O2 — CID 86567647

IUPAC5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide
SMILESNC(N)=Nc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1
InChIInChI=1S/C17H15N5O2/c18-17(19)21-13-8-6-11(7-9-13)15-10-14(22-24-15)16(23)20-12-4-2-1-3-5-12/h1-10H,(H,20,23)(H4,18,19,21)
InChIKeyJNQUYFYYPYBHBX-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.50
Rot. Bonds4

About 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide

5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 86567647) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide
PubChem CID86567647
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide
SMILESNC(N)=Nc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1
InChIInChI=1S/C17H15N5O2/c18-17(19)21-13-8-6-11(7-9-13)15-10-14(22-24-15)16(23)20-12-4-2-1-3-5-12/h1-10H,(H,20,23)(H4,18,19,21)
InChIKeyJNQUYFYYPYBHBX-UHFFFAOYSA-N
XLogP2.50
TPSA119.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 90644253
5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 86567793
N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 90644254
N-(3-hydroxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093722
N-(3-methylphenyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17011506
N-[4-(furan-2-carbonylamino)phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 51327615
5-phenyl-N-pyridazin-4-yl-1,2-oxazole-3-carboxamide
CID 154876265
N-(3-ethylphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 27285951
5-[4-(carbamoylamino)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117369563
5-(2-fluorophenyl)-N-phenyl-1,2-oxazole-3-carboxamide
CID 46480950
N-(3,5-dimethoxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 27285765
N-(4-anilinophenyl)-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 47048043

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide (CID 86567647) is 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide is NC(N)=Nc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1.
What is the InChIKey of 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is JNQUYFYYPYBHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c18-17(19)21-13-8-6-11(7-9-13)15-10-14(22-24-15)16(23)20-12-4-2-1-3-5-12/h1-10H,(H,20,23)(H4,18,19,21).
What are the key properties of 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide?
5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 86567647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).