3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea

C26H31N5O3 — CID 50828496

IUPAC3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)N4CCCCC4)cc3)n2)c1C
InChIInChI=1S/C26H31N5O3/c1-18-8-7-9-22(19(18)2)27-26(33)30(3)17-14-23-28-24(34-29-23)20-10-12-21(13-11-20)25(32)31-15-5-4-6-16-31/h7-13H,4-6,14-17H2,1-3H3,(H,27,33)
InChIKeySDIMSWMIZMNDKY-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.69
Rot. Bonds6

About 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea

3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 50828496) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
PubChem CID50828496
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)N4CCCCC4)cc3)n2)c1C
InChIInChI=1S/C26H31N5O3/c1-18-8-7-9-22(19(18)2)27-26(33)30(3)17-14-23-28-24(34-29-23)20-10-12-21(13-11-20)25(32)31-15-5-4-6-16-31/h7-13H,4-6,14-17H2,1-3H3,(H,27,33)
InChIKeySDIMSWMIZMNDKY-UHFFFAOYSA-N
XLogP4.69
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828475
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828529
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
CID 53055273
methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate
CID 50828428
N-methyl-N-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclohexanecarboxamide
CID 50817846
3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828458
ethyl 2-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]propanoate
CID 50828434
ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate
CID 92895760
1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826834
3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828552
3-(4-chlorophenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826749
N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 92895742

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 50828496) is 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is Cc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)N4CCCCC4)cc3)n2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The InChIKey is SDIMSWMIZMNDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18-8-7-9-22(19(18)2)27-26(33)30(3)17-14-23-28-24(34-29-23)20-10-12-21(13-11-20)25(32)31-15-5-4-6-16-31/h7-13H,4-6,14-17H2,1-3H3,(H,27,33).
What are the key properties of 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 461.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 50828496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).