3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide

C23H19BrN2O2 — CID 17092399

About 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide

3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide (PubChem CID 17092399) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
• PubChem CID: 17092399
• Molecular Formula: C23H19BrN2O2
• Molecular Weight: 435.32 g/mol
• Exact Mass: 434.06
• IUPAC Name: 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
• SMILES: Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cccc(Br)c4)c3)oc2cc1C
• InChI: InChI=1S/C23H19BrN2O2/c1-13-7-8-17(23-26-20-9-14(2)15(3)10-21(20)28-23)12-19(13)25-22(27)16-5-4-6-18(24)11-16/h4-12H,1-3H3,(H,25,27)
• InChIKey: GXHPXMMMFFRAOT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.32
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The IUPAC name of 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide (CID 17092399) is 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The canonical SMILES for 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide is Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cccc(Br)c4)c3)oc2cc1C.

What is the InChIKey of 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The InChIKey is GXHPXMMMFFRAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-13-7-8-17(23-26-20-9-14(2)15(3)10-21(20)28-23)12-19(13)25-22(27)16-5-4-6-18(24)11-16/h4-12H,1-3H3,(H,25,27).

What are the key properties of 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide has a molecular weight of 435.32 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide is sourced from PubChem (CID 17092399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).