3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C25H26N4O5S2 — CID 171332723

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

3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171332723) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171332723
• Molecular Formula: C25H26N4O5S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.13
• IUPAC Name: 3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCC(C)c1ccccc1OCCOc1ccc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc1
• InChI: InChI=1S/C25H26N4O5S2/c1-4-17(2)21-7-5-6-8-22(21)34-14-13-33-20-11-9-18(10-12-20)15-19(16-26)23(30)27-24-28-29-25(35-24)36(3,31)32/h5-12,15,17H,4,13-14H2,1-3H3,(H,27,28,30)
• InChIKey: FAOKXKXENFFGGE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171332723) is 3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCC(C)c1ccccc1OCCOc1ccc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc1.

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

The InChIKey is FAOKXKXENFFGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S2/c1-4-17(2)21-7-5-6-8-22(21)34-14-13-33-20-11-9-18(10-12-20)15-19(16-26)23(30)27-24-28-29-25(35-24)36(3,31)32/h5-12,15,17H,4,13-14H2,1-3H3,(H,27,28,30).

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

3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 526.64 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171332723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).