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

C22H17ClN4O2 — CID 46384272

IUPAC1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H17ClN4O2/c1-14-18(23)8-5-9-19(14)25-22(28)24-17-12-10-16(11-13-17)21-27-26-20(29-21)15-6-3-2-4-7-15/h2-13H,1H3,(H2,24,25,28)
InChIKeyDPGBQBZFRISQMM-UHFFFAOYSA-N
MW404.86 g/mol
LogP6.01
Rot. Bonds4

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

1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea (PubChem CID 46384272) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
PubChem CID46384272
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H17ClN4O2/c1-14-18(23)8-5-9-19(14)25-22(28)24-17-12-10-16(11-13-17)21-27-26-20(29-21)15-6-3-2-4-7-15/h2-13H,1H3,(H2,24,25,28)
InChIKeyDPGBQBZFRISQMM-UHFFFAOYSA-N
XLogP6.01
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.86
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea (CID 46384272) is 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea is Cc1c(Cl)cccc1NC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The InChIKey is DPGBQBZFRISQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-14-18(23)8-5-9-19(14)25-22(28)24-17-12-10-16(11-13-17)21-27-26-20(29-21)15-6-3-2-4-7-15/h2-13H,1H3,(H2,24,25,28).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea has a molecular weight of 404.86 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea is sourced from PubChem (CID 46384272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).