1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C17H22FN3O3 — CID 111455115

IUPAC1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H22FN3O3/c1-11(9-22)12(2)20-17(23)19-8-7-15-10-24-16(21-15)13-3-5-14(18)6-4-13/h3-6,10-12,22H,7-9H2,1-2H3,(H2,19,20,23)
InChIKeyXHSDHHYGMIXGKT-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.34
Rot. Bonds7

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

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111455115) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111455115
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H22FN3O3/c1-11(9-22)12(2)20-17(23)19-8-7-15-10-24-16(21-15)13-3-5-14(18)6-4-13/h3-6,10-12,22H,7-9H2,1-2H3,(H2,19,20,23)
InChIKeyXHSDHHYGMIXGKT-UHFFFAOYSA-N
XLogP2.34
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 111455113
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxyurea
CID 86816786
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519569
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51133290
3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000027
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104191
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 51133166
2,5-difluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 52855097
2,3-difluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 146122387
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235209
4-amino-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxybutanamide;hydrochloride
CID 120591332

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111455115) is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is XHSDHHYGMIXGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-11(9-22)12(2)20-17(23)19-8-7-15-10-24-16(21-15)13-3-5-14(18)6-4-13/h3-6,10-12,22H,7-9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 335.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111455115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).