5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide

C22H18BrN3O5 — CID 17163361

About 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide

5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (PubChem CID 17163361) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
• PubChem CID: 17163361
• Molecular Formula: C22H18BrN3O5
• Molecular Weight: 484.31 g/mol
• Exact Mass: 483.04
• IUPAC Name: 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
• SMILES: COc1cc(-c2nc3cc(NC(=O)c4cncc(Br)c4)ccc3o2)cc(OC)c1OC
• InChI: InChI=1S/C22H18BrN3O5/c1-28-18-7-12(8-19(29-2)20(18)30-3)22-26-16-9-15(4-5-17(16)31-22)25-21(27)13-6-14(23)11-24-10-13/h4-11H,1-3H3,(H,25,27)
• InChIKey: HEMGXLAPXNMZPM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.31
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (CID 17163361) is 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide is COc1cc(-c2nc3cc(NC(=O)c4cncc(Br)c4)ccc3o2)cc(OC)c1OC.

What is the InChIKey of 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?

The InChIKey is HEMGXLAPXNMZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-28-18-7-12(8-19(29-2)20(18)30-3)22-26-16-9-15(4-5-17(16)31-22)25-21(27)13-6-14(23)11-24-10-13/h4-11H,1-3H3,(H,25,27).

What are the key properties of 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?

5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide has a molecular weight of 484.31 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 17163361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).