methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate

C22H23N3O4 — CID 55515291

IUPACmethyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CCc2nnc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C22H23N3O4/c1-15-3-7-17(8-4-15)21-25-24-20(29-21)12-11-19(26)23-14-13-16-5-9-18(10-6-16)22(27)28-2/h3-10H,11-14H2,1-2H3,(H,23,26)
InChIKeyXXVCFWTYVKTAAF-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.12
Rot. Bonds8

About methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate

methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate (PubChem CID 55515291) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate
PubChem CID55515291
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CCc2nnc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C22H23N3O4/c1-15-3-7-17(8-4-15)21-25-24-20(29-21)12-11-19(26)23-14-13-16-5-9-18(10-6-16)22(27)28-2/h3-10H,11-14H2,1-2H3,(H,23,26)
InChIKeyXXVCFWTYVKTAAF-UHFFFAOYSA-N
XLogP3.12
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]methyl]benzoate
CID 17423396
N-[2-(2-methoxyphenyl)ethyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 51231780
N,N-dimethyl-4-[[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]methyl]benzamide
CID 46541686
N-[2-(4-chlorophenyl)ethyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 52906306
N-[2-(4-chlorophenyl)ethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 17423614
N-[2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propanamide
CID 110321394
N-[2-(4-ethoxyphenoxy)ethyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 8530791
N-[3-(cyclopropylmethoxy)propyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 18120975
N-[2-(3-methoxyphenyl)ethyl]-3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334316
N-butyl-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110335010
methyl 5-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiophene-2-carboxylate
CID 24509338
methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate
CID 37414906

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate (CID 55515291) is methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)CCc2nnc(-c3ccc(C)cc3)o2)cc1.
What is the InChIKey of methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate?
The InChIKey is XXVCFWTYVKTAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-3-7-17(8-4-15)21-25-24-20(29-21)12-11-19(26)23-14-13-16-5-9-18(10-6-16)22(27)28-2/h3-10H,11-14H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate?
methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate is sourced from PubChem (CID 55515291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).