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

C28H29N5O4 — CID 50826821

IUPACN-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-c3nc(CCN(C)C(=O)Nc4cccc(C)c4)no3)cc2)cc1
InChIInChI=1S/C28H29N5O4/c1-19-5-4-6-23(17-19)30-28(35)33(2)16-15-25-31-27(37-32-25)22-11-9-21(10-12-22)26(34)29-18-20-7-13-24(36-3)14-8-20/h4-14,17H,15-16,18H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyGBDLHHJKRITVLK-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.69
Rot. Bonds9

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

N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 50826821) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID50826821
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-c3nc(CCN(C)C(=O)Nc4cccc(C)c4)no3)cc2)cc1
InChIInChI=1S/C28H29N5O4/c1-19-5-4-6-23(17-19)30-28(35)33(2)16-15-25-31-27(37-32-25)22-11-9-21(10-12-22)26(34)29-18-20-7-13-24(36-3)14-8-20/h4-14,17H,15-16,18H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyGBDLHHJKRITVLK-UHFFFAOYSA-N
XLogP4.69
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826763
4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826859
4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 50826869
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-[(2-ethoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826853
1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 53055504
N,3-dimethyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 53055616
N-(2-methoxyethyl)-4-[3-[2-[(2-methoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826932
N,3-dimethyl-N-[2-[5-[4-(3-methylbutylcarbamoyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 50817998
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826958
3-methoxy-N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53049063

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide (CID 50826821) is N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide is COc1ccc(CNC(=O)c2ccc(-c3nc(CCN(C)C(=O)Nc4cccc(C)c4)no3)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is GBDLHHJKRITVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-19-5-4-6-23(17-19)30-28(35)33(2)16-15-25-31-27(37-32-25)22-11-9-21(10-12-22)26(34)29-18-20-7-13-24(36-3)14-8-20/h4-14,17H,15-16,18H2,1-3H3,(H,29,34)(H,30,35).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide?
N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 499.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 50826821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).