1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea

C21H21ClN4O2 — CID 71792055

IUPAC1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea
SMILESO=C(Nc1ccccc1Cl)NC1(c2nc(-c3ccccc3)no2)CCCCC1
InChIInChI=1S/C21H21ClN4O2/c22-16-11-5-6-12-17(16)23-20(27)25-21(13-7-2-8-14-21)19-24-18(26-28-19)15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2,(H2,23,25,27)
InChIKeyGNOBGFRLPOXAHY-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.37
Rot. Bonds4

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

1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea (PubChem CID 71792055) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea
PubChem CID71792055
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea
SMILESO=C(Nc1ccccc1Cl)NC1(c2nc(-c3ccccc3)no2)CCCCC1
InChIInChI=1S/C21H21ClN4O2/c22-16-11-5-6-12-17(16)23-20(27)25-21(13-7-2-8-14-21)19-24-18(26-28-19)15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2,(H2,23,25,27)
InChIKeyGNOBGFRLPOXAHY-UHFFFAOYSA-N
XLogP5.37
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea (CID 71792055) is 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea is O=C(Nc1ccccc1Cl)NC1(c2nc(-c3ccccc3)no2)CCCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea?
The InChIKey is GNOBGFRLPOXAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-16-11-5-6-12-17(16)23-20(27)25-21(13-7-2-8-14-21)19-24-18(26-28-19)15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2,(H2,23,25,27).
What are the key properties of 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea?
1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea has a molecular weight of 396.88 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclohexyl]urea is sourced from PubChem (CID 71792055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).