1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide

C28H33Cl2N5O2 — CID 43928557

About 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43928557) has the molecular formula C28H33Cl2N5O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 43928557
• Molecular Formula: C28H33Cl2N5O2
• Molecular Weight: 542.51 g/mol
• Exact Mass: 541.20
• IUPAC Name: 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
• SMILES: CC1CCCN(c2ccc(CNC(=O)C3CCN(Cc4nc(-c5ccc(Cl)cc5Cl)no4)CC3)cc2)C1
• InChI: InChI=1S/C28H33Cl2N5O2/c1-19-3-2-12-35(17-19)23-7-4-20(5-8-23)16-31-28(36)21-10-13-34(14-11-21)18-26-32-27(33-37-26)24-9-6-22(29)15-25(24)30/h4-9,15,19,21H,2-3,10-14,16-18H2,1H3,(H,31,36)
• InChIKey: ZUDNDHJKOWKYIS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide (CID 43928557) is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide is CC1CCCN(c2ccc(CNC(=O)C3CCN(Cc4nc(-c5ccc(Cl)cc5Cl)no4)CC3)cc2)C1.

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

The InChIKey is ZUDNDHJKOWKYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O2/c1-19-3-2-12-35(17-19)23-7-4-20(5-8-23)16-31-28(36)21-10-13-34(14-11-21)18-26-32-27(33-37-26)24-9-6-22(29)15-25(24)30/h4-9,15,19,21H,2-3,10-14,16-18H2,1H3,(H,31,36).

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43928557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).