1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea

C16H21FN4O2 — CID 49261280

IUPAC1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea
SMILESCC(NC(=O)NC(C)C(C)C)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H21FN4O2/c1-9(2)10(3)18-16(22)19-11(4)15-20-14(21-23-15)12-5-7-13(17)8-6-12/h5-11H,1-4H3,(H2,18,19,22)
InChIKeyCREWBBMJYHPACJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.28
Rot. Bonds5

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

1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea (PubChem CID 49261280) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea
PubChem CID49261280
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea
SMILESCC(NC(=O)NC(C)C(C)C)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H21FN4O2/c1-9(2)10(3)18-16(22)19-11(4)15-20-14(21-23-15)12-5-7-13(17)8-6-12/h5-11H,1-4H3,(H2,18,19,22)
InChIKeyCREWBBMJYHPACJ-UHFFFAOYSA-N
XLogP3.28
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
2-ethyl-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 95149201
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 47087614
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 49179701
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 52513103
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylcyclopentane-1-carboxamide
CID 95151402
N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
CID 95782686
methyl 6-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyridine-2-carboxylate
CID 49179087
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethoxybenzamide
CID 49179572
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethoxybenzamide
CID 52513082
2-(2,4-dichlorophenyl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 49179679
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 52507006

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea (CID 49261280) is 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea is CC(NC(=O)NC(C)C(C)C)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea?
The InChIKey is CREWBBMJYHPACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-9(2)10(3)18-16(22)19-11(4)15-20-14(21-23-15)12-5-7-13(17)8-6-12/h5-11H,1-4H3,(H2,18,19,22).
What are the key properties of 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea?
1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea has a molecular weight of 320.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 49261280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).