2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C23H22N4O6S2 — CID 171332739

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

2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171332739) has the molecular formula C23H22N4O6S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171332739
• Molecular Formula: C23H22N4O6S2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.10
• IUPAC Name: 2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCCCOc1ccccc1
• InChI: InChI=1S/C23H22N4O6S2/c1-31-20-14-16(9-10-19(20)33-12-6-11-32-18-7-4-3-5-8-18)13-17(15-24)21(28)25-22-26-27-23(34-22)35(2,29)30/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,25,26,28)
• InChIKey: DCZVGKBLXCRRIP-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.34
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 2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171332739) is 2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCCCOc1ccccc1.

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

The InChIKey is DCZVGKBLXCRRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S2/c1-31-20-14-16(9-10-19(20)33-12-6-11-32-18-7-4-3-5-8-18)13-17(15-24)21(28)25-22-26-27-23(34-22)35(2,29)30/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,25,26,28).

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

2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 514.59 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171332739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).