(E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

C27H29ClN4O4 — CID 6090029

About (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

(E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide (PubChem CID 6090029) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
• PubChem CID: 6090029
• Molecular Formula: C27H29ClN4O4
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.19
• IUPAC Name: (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
• SMILES: COCCN(CC(=O)N1CCCCC1c1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C27H29ClN4O4/c1-35-18-17-31(24(33)15-10-20-7-3-2-4-8-20)19-25(34)32-16-6-5-9-23(32)27-29-26(30-36-27)21-11-13-22(28)14-12-21/h2-4,7-8,10-15,23H,5-6,9,16-19H2,1H3/b15-10+
• InChIKey: AKOFDBYHCUMGDT-XNTDXEJSSA-N
• XLogP: 4.63
• TPSA: 88.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide (CID 6090029) is (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide is COCCN(CC(=O)N1CCCCC1c1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The InChIKey is AKOFDBYHCUMGDT-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-35-18-17-31(24(33)15-10-20-7-3-2-4-8-20)19-25(34)32-16-6-5-9-23(32)27-29-26(30-36-27)21-11-13-22(28)14-12-21/h2-4,7-8,10-15,23H,5-6,9,16-19H2,1H3/b15-10+.

What are the key properties of (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

(E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide has a molecular weight of 509.01 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 6090029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).