3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C26H21N5O5S — CID 171333239

About 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171333239) has the molecular formula C26H21N5O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 171333239
• Molecular Formula: C26H21N5O5S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.13
• IUPAC Name: 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: CC(=O)Nc1ccc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nnc(-c4ccco4)s3)cc2)cc1
• InChI: InChI=1S/C26H21N5O5S/c1-17(32)28-20-6-10-22(11-7-20)35-14-13-34-21-8-4-18(5-9-21)15-19(16-27)24(33)29-26-31-30-25(37-26)23-3-2-12-36-23/h2-12,15H,13-14H2,1H3,(H,28,32)(H,29,31,33)
• InChIKey: USPXYBFSLLFKKR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 139.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171333239) is 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is CC(=O)Nc1ccc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nnc(-c4ccco4)s3)cc2)cc1.

What is the InChIKey of 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is USPXYBFSLLFKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5S/c1-17(32)28-20-6-10-22(11-7-20)35-14-13-34-21-8-4-18(5-9-21)15-19(16-27)24(33)29-26-31-30-25(37-26)23-3-2-12-36-23/h2-12,15H,13-14H2,1H3,(H,28,32)(H,29,31,33).

What are the key properties of 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 515.55 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171333239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).