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

C25H26N4O6S2 — CID 170913471

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

(Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913471) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170913471
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: (Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCCCOc1ccccc1C
• InChI: InChI=1S/C25H26N4O6S2/c1-4-33-22-15-18(10-11-21(22)35-13-7-12-34-20-9-6-5-8-17(20)2)14-19(16-26)23(30)27-24-28-29-25(36-24)37(3,31)32/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3,(H,27,28,30)/b19-14-
• InChIKey: AQPACCMAITXLPY-RGEXLXHISA-N
• XLogP: 4.04
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913471) is (Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCCCOc1ccccc1C.

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

The InChIKey is AQPACCMAITXLPY-RGEXLXHISA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-4-33-22-15-18(10-11-21(22)35-13-7-12-34-20-9-6-5-8-17(20)2)14-19(16-26)23(30)27-24-28-29-25(36-24)37(3,31)32/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3,(H,27,28,30)/b19-14-.

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

(Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).