2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C25H26N4O5S2 — CID 171332567

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

2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332567) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171332567
• Molecular Formula: C25H26N4O5S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.13
• IUPAC Name: 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: Cc1ccc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nc(S(=O)(=O)C(C)C)ns3)cc2)c(C)c1
• InChI: InChI=1S/C25H26N4O5S2/c1-16(2)36(31,32)25-28-24(35-29-25)27-23(30)20(15-26)14-19-6-8-21(9-7-19)33-11-12-34-22-10-5-17(3)13-18(22)4/h5-10,13-14,16H,11-12H2,1-4H3,(H,27,28,29,30)
• InChIKey: VISQXKLWMYLYER-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.34
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'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332567) is 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is Cc1ccc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nc(S(=O)(=O)C(C)C)ns3)cc2)c(C)c1.

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

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

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

2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 526.64 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).