(3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide

C28H36N4O4 — CID 30153994

About (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide

(3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide (PubChem CID 30153994) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide
• PubChem CID: 30153994
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide
• SMILES: COc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C(C)(C)C)n2)cc1OC
• InChI: InChI=1S/C28H36N4O4/c1-19-9-12-22(13-10-19)31-15-7-8-21(17-31)27(33)32(28(2,3)4)18-25-29-26(30-36-25)20-11-14-23(34-5)24(16-20)35-6/h9-14,16,21H,7-8,15,17-18H2,1-6H3/t21-/m1/s1
• InChIKey: RMXWOSZOGAQYRV-OAQYLSRUSA-N
• XLogP: 5.11
• TPSA: 80.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide?

The IUPAC name of (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide (CID 30153994) is (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide is COc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C(C)(C)C)n2)cc1OC.

What is the InChIKey of (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide?

The InChIKey is RMXWOSZOGAQYRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-19-9-12-22(13-10-19)31-15-7-8-21(17-31)27(33)32(28(2,3)4)18-25-29-26(30-36-25)20-11-14-23(34-5)24(16-20)35-6/h9-14,16,21H,7-8,15,17-18H2,1-6H3/t21-/m1/s1.

What are the key properties of (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide?

(3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-tert-butyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 30153994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).