1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide

C25H30BrN5O5S — CID 43932683

About 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 43932683) has the molecular formula C25H30BrN5O5S and a molecular weight of 592.52 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 43932683
• Molecular Formula: C25H30BrN5O5S
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.12
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
• SMILES: COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1
• InChI: InChI=1S/C25H30BrN5O5S/c1-16(2)30-37(33,34)20-9-10-22(35-3)21(13-20)27-25(32)18-7-5-11-31(14-18)15-23-28-24(29-36-23)17-6-4-8-19(26)12-17/h4,6,8-10,12-13,16,18,30H,5,7,11,14-15H2,1-3H3,(H,27,32)
• InChIKey: DAWOTOJBBDJWHL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide (CID 43932683) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1.

What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?

The InChIKey is DAWOTOJBBDJWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O5S/c1-16(2)30-37(33,34)20-9-10-22(35-3)21(13-20)27-25(32)18-7-5-11-31(14-18)15-23-28-24(29-36-23)17-6-4-8-19(26)12-17/h4,6,8-10,12-13,16,18,30H,5,7,11,14-15H2,1-3H3,(H,27,32).

What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 592.52 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).