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

C19H19FN4O2 — CID 50778401

IUPAC1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H19FN4O2/c1-3-12(2)21-19(25)22-16-10-6-13(7-11-16)17-23-18(26-24-17)14-4-8-15(20)9-5-14/h4-12H,3H2,1-2H3,(H2,21,22,25)
InChIKeyPEMALPGWNWCKPM-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.46
Rot. Bonds5

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

1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 50778401) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID50778401
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H19FN4O2/c1-3-12(2)21-19(25)22-16-10-6-13(7-11-16)17-23-18(26-24-17)14-4-8-15(20)9-5-14/h4-12H,3H2,1-2H3,(H2,21,22,25)
InChIKeyPEMALPGWNWCKPM-UHFFFAOYSA-N
XLogP4.46
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778299
1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778382
1-[(2R)-butan-2-yl]-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 92888676
1-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888675
1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778238
1-[(2R)-butan-2-yl]-3-[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888716
1-[(2R)-butan-2-yl]-3-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888694
1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92868277
(2S)-2-(4-fluorophenoxy)-N-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanamide
CID 39867025
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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The IUPAC name of 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (CID 50778401) is 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CCC(C)NC(=O)Nc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The InChIKey is PEMALPGWNWCKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-3-12(2)21-19(25)22-16-10-6-13(7-11-16)17-23-18(26-24-17)14-4-8-15(20)9-5-14/h4-12H,3H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea has a molecular weight of 354.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is sourced from PubChem (CID 50778401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).