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

C14H13N3O2 — CID 79026221

IUPACN-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(CC#N)cc2)o1
InChIInChI=1S/C14H13N3O2/c1-9-13(19-10(2)16-9)14(18)17-12-5-3-11(4-6-12)7-8-15/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyLMQJTIYHBOCAOE-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.61
Rot. Bonds3

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

N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 79026221) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID79026221
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(CC#N)cc2)o1
InChIInChI=1S/C14H13N3O2/c1-9-13(19-10(2)16-9)14(18)17-12-5-3-11(4-6-12)7-8-15/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyLMQJTIYHBOCAOE-UHFFFAOYSA-N
XLogP2.61
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 79026171
ethyl 4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]benzoate
CID 7113437
N-[4-(cyanomethyl)phenyl]-5-ethylfuran-2-carboxamide
CID 112726762
N-[4-(cyanomethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 78950821
3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide
CID 60599154
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
N-[4-(cyanomethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 60682495
N-(4-amino-3-bromophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82861939
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 166215741
2,4-dimethyl-N-[4-[[(1R)-1-phenylethyl]amino]phenyl]-1,3-oxazole-5-carboxamide
CID 124607211
N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 113230498
N-[4-(cyanomethyl)phenyl]-5-(ethylamino)pyridine-2-carboxamide
CID 104641096

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 79026221) is N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(CC#N)cc2)o1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is LMQJTIYHBOCAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-13(19-10(2)16-9)14(18)17-12-5-3-11(4-6-12)7-8-15/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 255.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 79026221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).