N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C26H30N4O5S — CID 135679399

About N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 135679399) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 135679399
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: C=CCc1cc(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)cc3)o2)cc(OCC)c1O
• InChI: InChI=1S/C26H30N4O5S/c1-4-7-20-14-19(15-22(25(20)32)34-5-2)16-27-28-23(31)17-36-26-30-29-24(35-26)9-6-8-18-10-12-21(33-3)13-11-18/h4,10-16,32H,1,5-9,17H2,2-3H3,(H,28,31)/b27-16+
• InChIKey: OMMIOPAUPZLMRG-JVWAILMASA-N
• XLogP: 4.33
• TPSA: 119.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 135679399) is N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C=CCc1cc(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)cc3)o2)cc(OCC)c1O.

What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is OMMIOPAUPZLMRG-JVWAILMASA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-4-7-20-14-19(15-22(25(20)32)34-5-2)16-27-28-23(31)17-36-26-30-29-24(35-26)9-6-8-18-10-12-21(33-3)13-11-18/h4,10-16,32H,1,5-9,17H2,2-3H3,(H,28,31)/b27-16+.

What are the key properties of N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 510.62 g/mol, XLogP of 4.33, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135679399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).