N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C22H24N4O4 — CID 50818849

IUPACN-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(OCC(=O)N(C)CCc2noc(C(=O)NCc3ccccc3)n2)c1
InChIInChI=1S/C22H24N4O4/c1-16-7-6-10-18(13-16)29-15-20(27)26(2)12-11-19-24-22(30-25-19)21(28)23-14-17-8-4-3-5-9-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,28)
InChIKeyKNQPKJIGDPQPGR-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.39
Rot. Bonds9

About N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50818849) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50818849
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(OCC(=O)N(C)CCc2noc(C(=O)NCc3ccccc3)n2)c1
InChIInChI=1S/C22H24N4O4/c1-16-7-6-10-18(13-16)29-15-20(27)26(2)12-11-19-24-22(30-25-19)21(28)23-14-17-8-4-3-5-9-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,28)
InChIKeyKNQPKJIGDPQPGR-UHFFFAOYSA-N
XLogP2.39
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055373
N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818923
N-benzyl-3-[2-[(3-chlorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 46376628
N-benzyl-3-[2-[(4-chlorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818937
N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-phenoxyacetamide
CID 53055635
N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818782
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid
CID 43240315
N-methyl-N-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-phenylacetamide
CID 50765647
N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclopropanecarboxamide
CID 50765630
N-benzyl-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133962
N-benzyl-2-(3-ethoxyphenoxy)acetamide
CID 112977703

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 50818849) is N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cccc(OCC(=O)N(C)CCc2noc(C(=O)NCc3ccccc3)n2)c1.
What is the InChIKey of N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KNQPKJIGDPQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-16-7-6-10-18(13-16)29-15-20(27)26(2)12-11-19-24-22(30-25-19)21(28)23-14-17-8-4-3-5-9-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,28).
What are the key properties of N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50818849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).