4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide

C22H24ClN5O3 — CID 50826958

IUPAC4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C22H24ClN5O3/c1-3-13-24-20(29)15-4-6-16(7-5-15)21-26-19(27-31-21)12-14-28(2)22(30)25-18-10-8-17(23)9-11-18/h4-11H,3,12-14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYFQPGTFJICWVBN-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.24
Rot. Bonds8

About 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide

4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide (PubChem CID 50826958) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
PubChem CID50826958
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C22H24ClN5O3/c1-3-13-24-20(29)15-4-6-16(7-5-15)21-26-19(27-31-21)12-14-28(2)22(30)25-18-10-8-17(23)9-11-18/h4-11H,3,12-14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYFQPGTFJICWVBN-UHFFFAOYSA-N
XLogP4.24
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826859
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
3-(4-chlorophenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826749
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055165
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
CID 53055273
N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826763
N-[(2-ethoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826853
4-chloro-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 91907246
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 53055305
N-(2-methoxyethyl)-4-[3-[2-[(2-methoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826932
N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818782
4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 50826869

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide?
The IUPAC name of 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide (CID 50826958) is 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide?
The canonical SMILES for 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide?
The InChIKey is YFQPGTFJICWVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-3-13-24-20(29)15-4-6-16(7-5-15)21-26-19(27-31-21)12-14-28(2)22(30)25-18-10-8-17(23)9-11-18/h4-11H,3,12-14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide?
4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide has a molecular weight of 441.92 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide is sourced from PubChem (CID 50826958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).