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

C29H35Cl2N5O2 — CID 43928546

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 43928546) has the molecular formula C29H35Cl2N5O2 and a molecular weight of 556.54 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 43928546
• Molecular Formula: C29H35Cl2N5O2
• Molecular Weight: 556.54 g/mol
• Exact Mass: 555.22
• IUPAC Name: 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
• SMILES: CC1CCN(c2ccc(C(C)NC(=O)C3CCN(Cc4nc(-c5ccc(Cl)cc5Cl)no4)CC3)cc2)CC1
• InChI: InChI=1S/C29H35Cl2N5O2/c1-19-9-15-36(16-10-19)24-6-3-21(4-7-24)20(2)32-29(37)22-11-13-35(14-12-22)18-27-33-28(34-38-27)25-8-5-23(30)17-26(25)31/h3-8,17,19-20,22H,9-16,18H2,1-2H3,(H,32,37)
• InChIKey: KDBPYYOATUAEHP-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	6.37
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-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (CID 43928546) is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is CC1CCN(c2ccc(C(C)NC(=O)C3CCN(Cc4nc(-c5ccc(Cl)cc5Cl)no4)CC3)cc2)CC1.

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

The InChIKey is KDBPYYOATUAEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O2/c1-19-9-15-36(16-10-19)24-6-3-21(4-7-24)20(2)32-29(37)22-11-13-35(14-12-22)18-27-33-28(34-38-27)25-8-5-23(30)17-26(25)31/h3-8,17,19-20,22H,9-16,18H2,1-2H3,(H,32,37).

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 556.54 g/mol, XLogP of 6.37, 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-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43928546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).