4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide

C21H20FN3O3S — CID 18913104

About 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18913104) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18913104
• Molecular Formula: C21H20FN3O3S
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.12
• IUPAC Name: 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1cc(C)on1
• InChI: InChI=1S/C21H20FN3O3S/c1-3-18(21(27)24-19-11-13(2)28-25-19)29-17-6-4-5-16(12-17)23-20(26)14-7-9-15(22)10-8-14/h4-12,18H,3H2,1-2H3,(H,23,26)(H,24,25,27)
• InChIKey: URJKVTOETYSJBX-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18913104) is 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1cc(C)on1.

What is the InChIKey of 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is URJKVTOETYSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-3-18(21(27)24-19-11-13(2)28-25-19)29-17-6-4-5-16(12-17)23-20(26)14-7-9-15(22)10-8-14/h4-12,18H,3H2,1-2H3,(H,23,26)(H,24,25,27).

What are the key properties of 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18913104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).