1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C26H24N4O2 — CID 4167751

IUPAC1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccc(C2=NOC(CN(Cc3ccccc3)C(=O)Nc3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C26H24N4O2/c1-19-10-12-22(13-11-19)25-15-24(32-29-25)18-30(17-20-6-3-2-4-7-20)26(31)28-23-9-5-8-21(14-23)16-27/h2-14,24H,15,17-18H2,1H3,(H,28,31)
InChIKeyJMYAIJUJIBWBPR-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.09
Rot. Bonds6

About 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 4167751) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID4167751
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccc(C2=NOC(CN(Cc3ccccc3)C(=O)Nc3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C26H24N4O2/c1-19-10-12-22(13-11-19)25-15-24(32-29-25)18-30(17-20-6-3-2-4-7-20)26(31)28-23-9-5-8-21(14-23)16-27/h2-14,24H,15,17-18H2,1H3,(H,28,31)
InChIKeyJMYAIJUJIBWBPR-UHFFFAOYSA-N
XLogP5.09
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea with MolForge

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Related Compounds

1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 7260569
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
1-benzyl-3-(3-cyanophenyl)-1-(2-hydroxy-2-methylpropyl)urea
CID 75444536
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 42790497
1-ethyl-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 5201445
1-[(2-fluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 42790400
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methylbenzamide
CID 7282967
1-benzyl-3-propan-2-yl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 46137998
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 42816112
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 42816077
4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71562092
3-ethyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 42790343

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 4167751) is 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is Cc1ccc(C2=NOC(CN(Cc3ccccc3)C(=O)Nc3cccc(C#N)c3)C2)cc1.
What is the InChIKey of 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is JMYAIJUJIBWBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-19-10-12-22(13-11-19)25-15-24(32-29-25)18-30(17-20-6-3-2-4-7-20)26(31)28-23-9-5-8-21(14-23)16-27/h2-14,24H,15,17-18H2,1H3,(H,28,31).
What are the key properties of 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 424.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 4167751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).