1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea

C22H22N6O2 — CID 74442718

IUPAC1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
SMILESCc1ccc(-c2noc(C3CC(NC(=O)Nc4cccc(C#N)c4)CN3C)n2)cc1
InChIInChI=1S/C22H22N6O2/c1-14-6-8-16(9-7-14)20-26-21(30-27-20)19-11-18(13-28(19)2)25-22(29)24-17-5-3-4-15(10-17)12-23/h3-10,18-19H,11,13H2,1-2H3,(H2,24,25,29)
InChIKeyLEPRREPQVUUHTE-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.48
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea

1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea (PubChem CID 74442718) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
PubChem CID74442718
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
SMILESCc1ccc(-c2noc(C3CC(NC(=O)Nc4cccc(C#N)c4)CN3C)n2)cc1
InChIInChI=1S/C22H22N6O2/c1-14-6-8-16(9-7-14)20-26-21(30-27-20)19-11-18(13-28(19)2)25-22(29)24-17-5-3-4-15(10-17)12-23/h3-10,18-19H,11,13H2,1-2H3,(H2,24,25,29)
InChIKeyLEPRREPQVUUHTE-UHFFFAOYSA-N
XLogP3.48
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 162836939
1-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74442714
1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 25338703
1-(3-methoxyphenyl)-3-[1-methyl-5-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74577351
N-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
CID 74442693
3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 75130954
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzamide
CID 28960994
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067
1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 74577614
1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 25338641
(2R)-N-(3-cyanophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 51407288
(2S)-N-(3-cyanophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 51407287

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea (CID 74442718) is 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea is Cc1ccc(-c2noc(C3CC(NC(=O)Nc4cccc(C#N)c4)CN3C)n2)cc1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The InChIKey is LEPRREPQVUUHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-6-8-16(9-7-14)20-26-21(30-27-20)19-11-18(13-28(19)2)25-22(29)24-17-5-3-4-15(10-17)12-23/h3-10,18-19H,11,13H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea has a molecular weight of 402.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 74442718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).