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

C28H29N5O3 — CID 50826869

IUPAC4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(-c3nc(CCN(C)C(=O)Nc4ccccc4C)no3)cc2)cc1
InChIInChI=1S/C28H29N5O3/c1-19-8-10-21(11-9-19)18-29-26(34)22-12-14-23(15-13-22)27-31-25(32-36-27)16-17-33(3)28(35)30-24-7-5-4-6-20(24)2/h4-15H,16-18H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyQGMUTICSOWDRPC-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.99
Rot. Bonds8

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

4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 50826869) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID50826869
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(-c3nc(CCN(C)C(=O)Nc4ccccc4C)no3)cc2)cc1
InChIInChI=1S/C28H29N5O3/c1-19-8-10-21(11-9-19)18-29-26(34)22-12-14-23(15-13-22)27-31-25(32-36-27)16-17-33(3)28(35)30-24-7-5-4-6-20(24)2/h4-15H,16-18H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyQGMUTICSOWDRPC-UHFFFAOYSA-N
XLogP4.99
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 92895742
N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826763
N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826821
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
CID 53055273
N-(2-methoxyethyl)-4-[3-[2-[(2-methoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826932
3-(2,4-dimethylphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055339
N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 53055634
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828496
4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826859
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828475
N-[(2-ethoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826853
1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2-methylpropyl)urea
CID 53055195

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide (CID 50826869) is 4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(-c3nc(CCN(C)C(=O)Nc4ccccc4C)no3)cc2)cc1.
What is the InChIKey of 4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is QGMUTICSOWDRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19-8-10-21(11-9-19)18-29-26(34)22-12-14-23(15-13-22)27-31-25(32-36-27)16-17-33(3)28(35)30-24-7-5-4-6-20(24)2/h4-15H,16-18H2,1-3H3,(H,29,34)(H,30,35).
What are the key properties of 4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide?
4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 483.57 g/mol, XLogP of 4.99, 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-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 50826869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).