N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide

C12H12N4O2 — CID 25103539

IUPACN-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(-c2ccccc2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12N4O2/c1-7-9(10(17)16-12(13)14)15-11(18-7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,13,14,16,17)
InChIKeyORKJMJIXZFSGHR-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.06
Rot. Bonds2

About N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide

N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 25103539) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID25103539
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(-c2ccccc2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12N4O2/c1-7-9(10(17)16-12(13)14)15-11(18-7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,13,14,16,17)
InChIKeyORKJMJIXZFSGHR-UHFFFAOYSA-N
XLogP1.06
TPSA107.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(diaminomethylidene)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 25103542
N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid
CID 44565056
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
2-hydroxyethyl 5-methyl-2-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
CID 151350857
2,2,2-trifluoroethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 71392848
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 46639103
[2-oxo-2-(4-phenylphenyl)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727475
2-[methyl-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119209043
N-(4-fluorophenyl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 17393566
(2,4,6-trimethylphenyl) 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 30724380
2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 119223590

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide (CID 25103539) is N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide is Cc1oc(-c2ccccc2)nc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is ORKJMJIXZFSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-7-9(10(17)16-12(13)14)15-11(18-7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,13,14,16,17).
What are the key properties of N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 244.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 25103539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).