2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C26H28N4O4S — CID 171331474

About 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171331474) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171331474
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nnc(CC)s2)ccc1OCCOc1cc(C)ccc1C
• InChI: InChI=1S/C26H28N4O4S/c1-5-24-29-30-26(35-24)28-25(31)20(16-27)14-19-9-10-21(23(15-19)32-6-2)33-11-12-34-22-13-17(3)7-8-18(22)4/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,28,30,31)
• InChIKey: LLWIEOYIXPNKBE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171331474) is 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2nnc(CC)s2)ccc1OCCOc1cc(C)ccc1C.

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

The InChIKey is LLWIEOYIXPNKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-5-24-29-30-26(35-24)28-25(31)20(16-27)14-19-9-10-21(23(15-19)32-6-2)33-11-12-34-22-13-17(3)7-8-18(22)4/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,28,30,31).

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

2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 492.60 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171331474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).