1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide

C27H32BrN5O5S — CID 43933017

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide (PubChem CID 43933017) has the molecular formula C27H32BrN5O5S and a molecular weight of 618.55 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
• PubChem CID: 43933017
• Molecular Formula: C27H32BrN5O5S
• Molecular Weight: 618.55 g/mol
• Exact Mass: 617.13
• IUPAC Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
• SMILES: COc1ccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C27H32BrN5O5S/c1-37-23-12-11-22(16-24(23)39(35,36)33-14-3-2-4-15-33)29-27(34)20-6-5-13-32(17-20)18-25-30-26(31-38-25)19-7-9-21(28)10-8-19/h7-12,16,20H,2-6,13-15,17-18H2,1H3,(H,29,34)
• InChIKey: VUEXZHXWTUNBIF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 117.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide (CID 43933017) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide is COc1ccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1S(=O)(=O)N1CCCCC1.

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

The InChIKey is VUEXZHXWTUNBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O5S/c1-37-23-12-11-22(16-24(23)39(35,36)33-14-3-2-4-15-33)29-27(34)20-6-5-13-32(17-20)18-25-30-26(31-38-25)19-7-9-21(28)10-8-19/h7-12,16,20H,2-6,13-15,17-18H2,1H3,(H,29,34).

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide has a molecular weight of 618.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 43933017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).