2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide

C24H24N4O6S2 — CID 171332945

About 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide

2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide (PubChem CID 171332945) has the molecular formula C24H24N4O6S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide
• PubChem CID: 171332945
• Molecular Formula: C24H24N4O6S2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide
• SMILES: CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(OCCCOc3cccc(OC)c3)cc2)s1
• InChI: InChI=1S/C24H24N4O6S2/c1-3-36(30,31)24-28-27-23(35-24)26-22(29)18(16-25)14-17-8-10-19(11-9-17)33-12-5-13-34-21-7-4-6-20(15-21)32-2/h4,6-11,14-15H,3,5,12-13H2,1-2H3,(H,26,27,29)
• InChIKey: LNCXYNFFDGJBPK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.73
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-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide (CID 171332945) is 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide is CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(OCCCOc3cccc(OC)c3)cc2)s1.

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

The InChIKey is LNCXYNFFDGJBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S2/c1-3-36(30,31)24-28-27-23(35-24)26-22(29)18(16-25)14-17-8-10-19(11-9-17)33-12-5-13-34-21-7-4-6-20(15-21)32-2/h4,6-11,14-15H,3,5,12-13H2,1-2H3,(H,26,27,29).

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

2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide has a molecular weight of 528.61 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 171332945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).