5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide

C22H28BrN3O3 — CID 51124897

About 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide

5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 51124897) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide
• PubChem CID: 51124897
• Molecular Formula: C22H28BrN3O3
• Molecular Weight: 462.39 g/mol
• Exact Mass: 461.13
• IUPAC Name: 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide
• SMILES: CC1CCCN(C(C)(C)CNC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)C1
• InChI: InChI=1S/C22H28BrN3O3/c1-15-6-5-11-26(13-15)22(2,3)14-24-20(27)16-7-4-8-17(12-16)25-21(28)18-9-10-19(23)29-18/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: WKOAAGPKSFBHKS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.39
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide (CID 51124897) is 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide is CC1CCCN(C(C)(C)CNC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)C1.

What is the InChIKey of 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide?

The InChIKey is WKOAAGPKSFBHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-15-6-5-11-26(13-15)22(2,3)14-24-20(27)16-7-4-8-17(12-16)25-21(28)18-9-10-19(23)29-18/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3,(H,24,27)(H,25,28).

What are the key properties of 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide?

5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 462.39 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 51124897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).