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

C21H21N3O4 — CID 37414906

IUPACmethyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H21N3O4/c1-24(14-15-8-10-17(11-9-15)21(26)27-2)19(25)13-12-18-22-23-20(28-18)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
InChIKeyMXVWKDHKNQWOLI-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.11
Rot. Bonds7

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

methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate (PubChem CID 37414906) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate
PubChem CID37414906
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H21N3O4/c1-24(14-15-8-10-17(11-9-15)21(26)27-2)19(25)13-12-18-22-23-20(28-18)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
InChIKeyMXVWKDHKNQWOLI-UHFFFAOYSA-N
XLogP3.11
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate (CID 37414906) is methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)CCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate?
The InChIKey is MXVWKDHKNQWOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-24(14-15-8-10-17(11-9-15)21(26)27-2)19(25)13-12-18-22-23-20(28-18)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3.
What are the key properties of methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate?
methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 37414906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).