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

C23H22FN5O3 — CID 56519569

About 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

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 (PubChem CID 56519569) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 56519569
• Molecular Formula: C23H22FN5O3
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.17
• IUPAC Name: 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
• SMILES: CC(C)c1noc(-c2ccc(NC(=O)NCCc3coc(-c4ccc(F)cc4)n3)cc2)n1
• InChI: InChI=1S/C23H22FN5O3/c1-14(2)20-28-22(32-29-20)16-5-9-18(10-6-16)27-23(30)25-12-11-19-13-31-21(26-19)15-3-7-17(24)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H2,25,27,30)
• InChIKey: CZIBOMTYRKFSBN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1noc(-c2ccc(NC(=O)NCCc3coc(-c4ccc(F)cc4)n3)cc2)n1.

What is the InChIKey of 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?

The InChIKey is CZIBOMTYRKFSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-14(2)20-28-22(32-29-20)16-5-9-18(10-6-16)27-23(30)25-12-11-19-13-31-21(26-19)15-3-7-17(24)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H2,25,27,30).

What are the key properties of 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?

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 has a molecular weight of 435.46 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 56519569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).