4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide

C23H27N5O3 — CID 50826859

IUPAC4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3cccc(C)c3)no2)cc1
InChIInChI=1S/C23H27N5O3/c1-4-13-24-21(29)17-8-10-18(11-9-17)22-26-20(27-31-22)12-14-28(3)23(30)25-19-7-5-6-16(2)15-19/h5-11,15H,4,12-14H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyCRAJHODJDYKKHL-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.89
Rot. Bonds8

About 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide

4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide (PubChem CID 50826859) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
PubChem CID50826859
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3cccc(C)c3)no2)cc1
InChIInChI=1S/C23H27N5O3/c1-4-13-24-21(29)17-8-10-18(11-9-17)22-26-20(27-31-22)12-14-28(3)23(30)25-19-7-5-6-16(2)15-19/h5-11,15H,4,12-14H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyCRAJHODJDYKKHL-UHFFFAOYSA-N
XLogP3.89
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826821
4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826958
1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826834
N,3-dimethyl-N-[2-[5-[4-(3-methylbutylcarbamoyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 50817998
N,3-dimethyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 53055616
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
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 50826869
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055165
N-(2-methoxyethyl)-4-[3-[2-[(2-methoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826932
N-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-N,3-dimethylbenzamide
CID 53055748

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide?
The IUPAC name of 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide (CID 50826859) is 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide?
The canonical SMILES for 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3cccc(C)c3)no2)cc1.
What is the InChIKey of 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide?
The InChIKey is CRAJHODJDYKKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-4-13-24-21(29)17-8-10-18(11-9-17)22-26-20(27-31-22)12-14-28(3)23(30)25-19-7-5-6-16(2)15-19/h5-11,15H,4,12-14H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide?
4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide has a molecular weight of 421.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide is sourced from PubChem (CID 50826859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).