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

C26H31N5O3 — CID 50826834

IUPAC1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)n2)c1
InChIInChI=1S/C26H31N5O3/c1-18-11-15-31(16-12-18)25(32)21-9-7-20(8-10-21)24-28-23(29-34-24)13-14-30(3)26(33)27-22-6-4-5-19(2)17-22/h4-10,17-18H,11-16H2,1-3H3,(H,27,33)
InChIKeyMUJDFTYMUPXNDB-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.62
Rot. Bonds6

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

1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 50826834) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
PubChem CID50826834
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)n2)c1
InChIInChI=1S/C26H31N5O3/c1-18-11-15-31(16-12-18)25(32)21-9-7-20(8-10-21)24-28-23(29-34-24)13-14-30(3)26(33)27-22-6-4-5-19(2)17-22/h4-10,17-18H,11-16H2,1-3H3,(H,27,33)
InChIKeyMUJDFTYMUPXNDB-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 51
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
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
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828496
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-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826821
3-(4-chlorophenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826749
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
3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 92895766
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
ethyl 2-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]propanoate
CID 50828434
methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate
CID 50828428

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The IUPAC name of 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 50826834) is 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The canonical SMILES for 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is Cc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)n2)c1.
What is the InChIKey of 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The InChIKey is MUJDFTYMUPXNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18-11-15-31(16-12-18)25(32)21-9-7-20(8-10-21)24-28-23(29-34-24)13-14-30(3)26(33)27-22-6-4-5-19(2)17-22/h4-10,17-18H,11-16H2,1-3H3,(H,27,33).
What are the key properties of 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 461.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 50826834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).