1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide

C27H32Cl2N4O3 — CID 43934765

About 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide (PubChem CID 43934765) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
• PubChem CID: 43934765
• Molecular Formula: C27H32Cl2N4O3
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.19
• IUPAC Name: 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
• SMILES: CC(C)Oc1cccc(CCCNC(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c1
• InChI: InChI=1S/C27H32Cl2N4O3/c1-18(2)35-22-9-3-6-19(14-22)7-4-12-30-27(34)20-8-5-13-33(16-20)17-25-31-26(32-36-25)23-11-10-21(28)15-24(23)29/h3,6,9-11,14-15,18,20H,4-5,7-8,12-13,16-17H2,1-2H3,(H,30,34)
• InChIKey: IKPBDUKHZZISSF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide (CID 43934765) is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide is CC(C)Oc1cccc(CCCNC(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c1.

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

The InChIKey is IKPBDUKHZZISSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-18(2)35-22-9-3-6-19(14-22)7-4-12-30-27(34)20-8-5-13-33(16-20)17-25-31-26(32-36-25)23-11-10-21(28)15-24(23)29/h3,6,9-11,14-15,18,20H,4-5,7-8,12-13,16-17H2,1-2H3,(H,30,34).

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 5.79, 10 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-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).