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

C21H20ClN3O4 — CID 47049018

IUPACmethyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1Cl)C(=O)CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H20ClN3O4/c1-28-20(27)14-25(13-16-9-5-6-10-17(16)22)19(26)12-11-18-23-21(24-29-18)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKeyOZPKDDUBKDOGEX-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.52
Rot. Bonds8

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

methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate (PubChem CID 47049018) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate
PubChem CID47049018
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Namemethyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1Cl)C(=O)CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H20ClN3O4/c1-28-20(27)14-25(13-16-9-5-6-10-17(16)22)19(26)12-11-18-23-21(24-29-18)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKeyOZPKDDUBKDOGEX-UHFFFAOYSA-N
XLogP3.52
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate with MolForge

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Related Compounds

methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55513095
N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 18198217
N-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 20851563
methyl 3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]propanoate
CID 55820097
(2,6-dichlorophenyl)methyl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 4855284
N-(2-chlorophenyl)-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22431073
N-ethyl-3-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 8836343
N-[(2-chlorophenyl)methyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 36702512
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55820741
N,N-dibenzyl-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100759699
methyl 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetate
CID 60661749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate (CID 47049018) is methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate is COC(=O)CN(Cc1ccccc1Cl)C(=O)CCc1nc(-c2ccccc2)no1.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate?
The InChIKey is OZPKDDUBKDOGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-28-20(27)14-25(13-16-9-5-6-10-17(16)22)19(26)12-11-18-23-21(24-29-18)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3.
What are the key properties of methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate?
methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate has a molecular weight of 413.86 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetate is sourced from PubChem (CID 47049018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).