3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide

C22H22BrN3O3 — CID 59420609

About 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide

3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide (PubChem CID 59420609) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide
• PubChem CID: 59420609
• Molecular Formula: C22H22BrN3O3
• Molecular Weight: 456.34 g/mol
• Exact Mass: 455.08
• IUPAC Name: 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide
• SMILES: CC(C)(C)c1cc(NC(=O)Cc2ccc(NC(=O)c3cccc(Br)c3)cc2)no1
• InChI: InChI=1S/C22H22BrN3O3/c1-22(2,3)18-13-19(26-29-18)25-20(27)11-14-7-9-17(10-8-14)24-21(28)15-5-4-6-16(23)12-15/h4-10,12-13H,11H2,1-3H3,(H,24,28)(H,25,26,27)
• InChIKey: VSCOGNQHPNDGIZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.34
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide?

The IUPAC name of 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide (CID 59420609) is 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide is CC(C)(C)c1cc(NC(=O)Cc2ccc(NC(=O)c3cccc(Br)c3)cc2)no1.

What is the InChIKey of 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide?

The InChIKey is VSCOGNQHPNDGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-22(2,3)18-13-19(26-29-18)25-20(27)11-14-7-9-17(10-8-14)24-21(28)15-5-4-6-16(23)12-15/h4-10,12-13H,11H2,1-3H3,(H,24,28)(H,25,26,27).

What are the key properties of 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide?

3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide has a molecular weight of 456.34 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 59420609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).