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

C20H21ClN4O5 — CID 42797838

IUPAC1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCOc1cc(-c2noc(CNC(=O)Nc3ccc(C)c(Cl)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H21ClN4O5/c1-11-5-6-13(9-14(11)21)23-20(26)22-10-17-24-19(25-30-17)12-7-15(27-2)18(29-4)16(8-12)28-3/h5-9H,10H2,1-4H3,(H2,22,23,26)
InChIKeyZLFJVMRXOLHBIZ-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.05
Rot. Bonds7

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

1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 42797838) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID42797838
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCOc1cc(-c2noc(CNC(=O)Nc3ccc(C)c(Cl)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H21ClN4O5/c1-11-5-6-13(9-14(11)21)23-20(26)22-10-17-24-19(25-30-17)12-7-15(27-2)18(29-4)16(8-12)28-3/h5-9H,10H2,1-4H3,(H2,22,23,26)
InChIKeyZLFJVMRXOLHBIZ-UHFFFAOYSA-N
XLogP4.05
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea with MolForge

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797835
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 46128986
N-(3-chloro-4-methylphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26688026
1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797836
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 42797709
N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanecarboxamide
CID 42797708
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
N-(3-chlorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2026139
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6463833
N-(3-chloro-4-methylphenyl)-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide
CID 50767274
1-(3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6462207
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea (CID 42797838) is 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea is COc1cc(-c2noc(CNC(=O)Nc3ccc(C)c(Cl)c3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is ZLFJVMRXOLHBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c1-11-5-6-13(9-14(11)21)23-20(26)22-10-17-24-19(25-30-17)12-7-15(27-2)18(29-4)16(8-12)28-3/h5-9H,10H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 432.86 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 42797838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).