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

C20H21FN4O2 — CID 92868277

IUPAC1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC[C@@H](C)NC(=O)Nc1cccc(-c2noc(-c3ccc(C)c(F)c3)n2)c1
InChIInChI=1S/C20H21FN4O2/c1-4-13(3)22-20(26)23-16-7-5-6-14(10-16)18-24-19(27-25-18)15-9-8-12(2)17(21)11-15/h5-11,13H,4H2,1-3H3,(H2,22,23,26)/t13-/m1/s1
InChIKeyRCBIWDVDLNVVAA-CYBMUJFWSA-N
MW368.41 g/mol
LogP4.77
Rot. Bonds5

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

1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 92868277) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID92868277
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC[C@@H](C)NC(=O)Nc1cccc(-c2noc(-c3ccc(C)c(F)c3)n2)c1
InChIInChI=1S/C20H21FN4O2/c1-4-13(3)22-20(26)23-16-7-5-6-14(10-16)18-24-19(27-25-18)15-9-8-12(2)17(21)11-15/h5-11,13H,4H2,1-3H3,(H2,22,23,26)/t13-/m1/s1
InChIKeyRCBIWDVDLNVVAA-CYBMUJFWSA-N
XLogP4.77
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888759
1-butan-2-yl-3-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 46321489
1-butan-2-yl-3-[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50777556
1-[(2R)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888791
1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888792
1-[(2R)-butan-2-yl]-3-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888694
1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778401
N-[(2S)-butan-2-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 92895825
1-butan-2-yl-3-[3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50777719
1-[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778295
1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778382
1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 154861667

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (CID 92868277) is 1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CC[C@@H](C)NC(=O)Nc1cccc(-c2noc(-c3ccc(C)c(F)c3)n2)c1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The InChIKey is RCBIWDVDLNVVAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-4-13(3)22-20(26)23-16-7-5-6-14(10-16)18-24-19(27-25-18)15-9-8-12(2)17(21)11-15/h5-11,13H,4H2,1-3H3,(H2,22,23,26)/t13-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea has a molecular weight of 368.41 g/mol, XLogP of 4.77, 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-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is sourced from PubChem (CID 92868277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).