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

C18H18N4O2 — CID 6461873

IUPAC1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2nc(-c3cccc(C)c3)no2)c1
InChIInChI=1S/C18H18N4O2/c1-12-5-3-7-14(9-12)17-21-16(24-22-17)11-19-18(23)20-15-8-4-6-13(2)10-15/h3-10H,11H2,1-2H3,(H2,19,20,23)
InChIKeyNPCULWHAKWQJNS-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.68
Rot. Bonds4

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

1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 6461873) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID6461873
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2nc(-c3cccc(C)c3)no2)c1
InChIInChI=1S/C18H18N4O2/c1-12-5-3-7-14(9-12)17-21-16(24-22-17)11-19-18(23)20-15-8-4-6-13(2)10-15/h3-10H,11H2,1-2H3,(H2,19,20,23)
InChIKeyNPCULWHAKWQJNS-UHFFFAOYSA-N
XLogP3.68
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6462207
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
1-(3-chlorophenyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 110323762
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6463833
N-(3-bromophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 99773154
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758627
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]urea
CID 167809673
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
CID 6462939
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-4-ylpropanamide
CID 46265246
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea (CID 6461873) is 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea is Cc1cccc(NC(=O)NCc2nc(-c3cccc(C)c3)no2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is NPCULWHAKWQJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12-5-3-7-14(9-12)17-21-16(24-22-17)11-19-18(23)20-15-8-4-6-13(2)10-15/h3-10H,11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 322.37 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 6461873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).