methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate

C23H25N3O5 — CID 55513095

IUPACmethyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C23H25N3O5/c1-29-19-10-8-18(9-11-19)23-24-20(31-25-23)12-13-21(27)26(15-14-22(28)30-2)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3
InChIKeyWZODWSPQHMSXJY-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.27
Rot. Bonds10

About methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate

methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate (PubChem CID 55513095) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
PubChem CID55513095
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C23H25N3O5/c1-29-19-10-8-18(9-11-19)23-24-20(31-25-23)12-13-21(27)26(15-14-22(28)30-2)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3
InChIKeyWZODWSPQHMSXJY-UHFFFAOYSA-N
XLogP3.27
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[benzyl-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55554526
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide
CID 78835277
N,N-dibenzyl-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100759699
N-(2-amino-2-oxoethyl)-N-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 71881004
methyl 3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]propanoate
CID 55820097
methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55820741
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 8836183
methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate
CID 47049018
N-(3-aminopropyl)-N-benzyl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 120649291
N-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 20851563
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55779461
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18092733

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate (CID 55513095) is methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(OC)cc2)no1.
What is the InChIKey of methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate?
The InChIKey is WZODWSPQHMSXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-29-19-10-8-18(9-11-19)23-24-20(31-25-23)12-13-21(27)26(15-14-22(28)30-2)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3.
What are the key properties of methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate?
methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate has a molecular weight of 423.47 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate is sourced from PubChem (CID 55513095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).