methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

C19H17N3O4 — CID 43973208

IUPACmethyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3)o2)cc1
InChIInChI=1S/C19H17N3O4/c1-12-3-5-13(6-4-12)11-16-21-22-19(26-16)20-17(23)14-7-9-15(10-8-14)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,22,23)
InChIKeyAKADNKNODHUDQK-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (PubChem CID 43973208) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
PubChem CID43973208
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3)o2)cc1
InChIInChI=1S/C19H17N3O4/c1-12-3-5-13(6-4-12)11-16-21-22-19(26-16)20-17(23)14-7-9-15(10-8-14)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,22,23)
InChIKeyAKADNKNODHUDQK-UHFFFAOYSA-N
XLogP3.01
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973752
methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 146021024
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-ylsulfanylbenzamide
CID 43973311
3,4,5-triethoxy-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973248
4-acetyl-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973731
4-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973708
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43973690
2-(4-methylphenyl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973334
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzamide
CID 16917667
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43973184
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 16917902
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43973238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (CID 43973208) is methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3)o2)cc1.
What is the InChIKey of methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The InChIKey is AKADNKNODHUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-3-5-13(6-4-12)11-16-21-22-19(26-16)20-17(23)14-7-9-15(10-8-14)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,22,23).
What are the key properties of methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate has a molecular weight of 351.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 43973208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).