1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C27H39ClN4O2 — CID 92505840

About 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 92505840) has the molecular formula C27H39ClN4O2 and a molecular weight of 487.09 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 92505840
• Molecular Formula: C27H39ClN4O2
• Molecular Weight: 487.09 g/mol
• Exact Mass: 486.28
• IUPAC Name: 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1
• InChI: InChI=1S/C27H39ClN4O2/c1-3-24-7-4-5-15-32(24)16-6-14-29-26(33)21-12-17-31(18-13-21)19-25-20(2)34-27(30-25)22-8-10-23(28)11-9-22/h8-11,21,24H,3-7,12-19H2,1-2H3,(H,29,33)/t24-/m1/s1
• InChIKey: ONPSQLVYBKBEGZ-XMMPIXPASA-N
• XLogP: 5.29
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.09
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 92505840) is 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1.

What is the InChIKey of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is ONPSQLVYBKBEGZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H39ClN4O2/c1-3-24-7-4-5-15-32(24)16-6-14-29-26(33)21-12-17-31(18-13-21)19-25-20(2)34-27(30-25)22-8-10-23(28)11-9-22/h8-11,21,24H,3-7,12-19H2,1-2H3,(H,29,33)/t24-/m1/s1.

What are the key properties of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 487.09 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 92505840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).