1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea

C22H25FN4O3 — CID 53055399

About 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea

1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea (PubChem CID 53055399) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea
• PubChem CID: 53055399
• Molecular Formula: C22H25FN4O3
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.19
• IUPAC Name: 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea
• SMILES: Cc1cc(C)cc(OCc2nc(CCN(C)C(=O)Nc3ccc(C)c(F)c3)no2)c1
• InChI: InChI=1S/C22H25FN4O3/c1-14-9-15(2)11-18(10-14)29-13-21-25-20(26-30-21)7-8-27(4)22(28)24-17-6-5-16(3)19(23)12-17/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,28)
• InChIKey: FSBLRMSOQAHGKS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea?

The IUPAC name of 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea (CID 53055399) is 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea.

What is the SMILES notation for 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea?

The canonical SMILES for 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea is Cc1cc(C)cc(OCc2nc(CCN(C)C(=O)Nc3ccc(C)c(F)c3)no2)c1.

What is the InChIKey of 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea?

The InChIKey is FSBLRMSOQAHGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-14-9-15(2)11-18(10-14)29-13-21-25-20(26-30-21)7-8-27(4)22(28)24-17-6-5-16(3)19(23)12-17/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,28).

What are the key properties of 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea?

1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea has a molecular weight of 412.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea is sourced from PubChem (CID 53055399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).