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

C20H22N4O2 — CID 92888759

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC[C@@H](C)NC(=O)Nc1cccc(-c2noc(-c3cccc(C)c3)n2)c1
InChIInChI=1S/C20H22N4O2/c1-4-14(3)21-20(25)22-17-10-6-8-15(12-17)18-23-19(26-24-18)16-9-5-7-13(2)11-16/h5-12,14H,4H2,1-3H3,(H2,21,22,25)/t14-/m1/s1
InChIKeyGTZFCSXVDPUBHF-CQSZACIVSA-N
MW350.42 g/mol
LogP4.63
Rot. Bonds5

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

1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 92888759) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID92888759
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC[C@@H](C)NC(=O)Nc1cccc(-c2noc(-c3cccc(C)c3)n2)c1
InChIInChI=1S/C20H22N4O2/c1-4-14(3)21-20(25)22-17-10-6-8-15(12-17)18-23-19(26-24-18)16-9-5-7-13(2)11-16/h5-12,14H,4H2,1-3H3,(H2,21,22,25)/t14-/m1/s1
InChIKeyGTZFCSXVDPUBHF-CQSZACIVSA-N
XLogP4.63
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (CID 92888759) is 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CC[C@@H](C)NC(=O)Nc1cccc(-c2noc(-c3cccc(C)c3)n2)c1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The InChIKey is GTZFCSXVDPUBHF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-4-14(3)21-20(25)22-17-10-6-8-15(12-17)18-23-19(26-24-18)16-9-5-7-13(2)11-16/h5-12,14H,4H2,1-3H3,(H2,21,22,25)/t14-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea has a molecular weight of 350.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is sourced from PubChem (CID 92888759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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