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

C26H31BrN4O3 — CID 43933192

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide (PubChem CID 43933192) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide
• PubChem CID: 43933192
• Molecular Formula: C26H31BrN4O3
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(OCC(C)NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1C
• InChI: InChI=1S/C26H31BrN4O3/c1-17-6-11-23(13-18(17)2)33-16-19(3)28-26(32)21-5-4-12-31(14-21)15-24-29-25(30-34-24)20-7-9-22(27)10-8-20/h6-11,13,19,21H,4-5,12,14-16H2,1-3H3,(H,28,32)
• InChIKey: MQDYYGUSSCEJSW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide (CID 43933192) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide is Cc1ccc(OCC(C)NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1C.

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

The InChIKey is MQDYYGUSSCEJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c1-17-6-11-23(13-18(17)2)33-16-19(3)28-26(32)21-5-4-12-31(14-21)15-24-29-25(30-34-24)20-7-9-22(27)10-8-20/h6-11,13,19,21H,4-5,12,14-16H2,1-3H3,(H,28,32).

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide has a molecular weight of 527.46 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 43933192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).