N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C22H25N5O4 — CID 50818923

IUPACN-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)N(C)CCc2noc(C(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C22H25N5O4/c1-3-30-18-11-9-17(10-12-18)24-22(29)27(2)14-13-19-25-21(31-26-19)20(28)23-15-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyOZDZSAVPBQJNHJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.10
Rot. Bonds9

About N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide

N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50818923) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50818923
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)N(C)CCc2noc(C(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C22H25N5O4/c1-3-30-18-11-9-17(10-12-18)24-22(29)27(2)14-13-19-25-21(31-26-19)20(28)23-15-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyOZDZSAVPBQJNHJ-UHFFFAOYSA-N
XLogP3.10
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818782
N-benzyl-3-[2-[methyl-[2-(3-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818849
N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826763
N-benzyl-3-[2-[(4-chlorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818937
N-benzyl-3-[2-[(3-chlorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 46376628
N-[(2-ethoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826853
1-N-benzyl-4-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109046738
methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate
CID 53004665
3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055244
N-benzyl-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133962
3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055373
N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826821

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 50818923) is N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CCOc1ccc(NC(=O)N(C)CCc2noc(C(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is OZDZSAVPBQJNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-3-30-18-11-9-17(10-12-18)24-22(29)27(2)14-13-19-25-21(31-26-19)20(28)23-15-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50818923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).