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

C23H18N4O4 — CID 86263822

IUPACmethyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2Cc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C23H18N4O4/c1-30-23(29)16-10-8-15(9-11-16)22(28)25-19-7-3-2-5-17(19)13-20-26-21(27-31-20)18-6-4-12-24-14-18/h2-12,14H,13H2,1H3,(H,25,28)
InChIKeyHHXGGAQYVRUKBR-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.76
Rot. Bonds6

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

methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate (PubChem CID 86263822) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate
PubChem CID86263822
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Namemethyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2Cc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C23H18N4O4/c1-30-23(29)16-10-8-15(9-11-16)22(28)25-19-7-3-2-5-17(19)13-20-26-21(27-31-20)18-6-4-12-24-14-18/h2-12,14H,13H2,1H3,(H,25,28)
InChIKeyHHXGGAQYVRUKBR-UHFFFAOYSA-N
XLogP3.76
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(3-pyridin-3-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate (CID 86263822) is methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccccc2Cc2nc(-c3cccnc3)no2)cc1.
What is the InChIKey of methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate?
The InChIKey is HHXGGAQYVRUKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-30-23(29)16-10-8-15(9-11-16)22(28)25-19-7-3-2-5-17(19)13-20-26-21(27-31-20)18-6-4-12-24-14-18/h2-12,14H,13H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate?
methyl 4-[[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate has a molecular weight of 414.42 g/mol, XLogP of 3.76, 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-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 86263822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).