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

C22H17N3O5 — CID 71800568

IUPACmethyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2Cc2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C22H17N3O5/c1-28-22(27)15-10-8-14(9-11-15)21(26)23-17-6-3-2-5-16(17)13-19-24-20(25-30-19)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,26)
InChIKeyFIFPHTMIORSOFV-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.96
Rot. Bonds6

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

methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate (PubChem CID 71800568) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate
PubChem CID71800568
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Namemethyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2Cc2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C22H17N3O5/c1-28-22(27)15-10-8-14(9-11-15)21(26)23-17-6-3-2-5-16(17)13-19-24-20(25-30-19)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,26)
InChIKeyFIFPHTMIORSOFV-UHFFFAOYSA-N
XLogP3.96
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]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

N-(4-{5-[(4-propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide
CID 1292336
N-{4-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-furamide
CID 3237564
N-(4-{5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide
CID 3238276
N-benzyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 16016106
1-(furan-2-ylmethyl)-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 165117358
N-(4-ethylphenyl)-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
CID 16015273
N-butyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 16016080
N-benzyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-nitroaniline
CID 16016108
4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 16016110
N-[(Furan-2-YL)methyl]-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-YL]-2-nitroaniline
CID 16016330
N-(3,5-dimethylphenyl)-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
CID 16015271
4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-(1-phenylethyl)aniline
CID 16016114

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate (CID 71800568) is methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccccc2Cc2nc(-c3ccco3)no2)cc1.
What is the InChIKey of methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate?
The InChIKey is FIFPHTMIORSOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-28-22(27)15-10-8-14(9-11-15)21(26)23-17-6-3-2-5-16(17)13-19-24-20(25-30-19)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate?
methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate has a molecular weight of 403.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 71800568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).