N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide

C26H28N4O4S — CID 171331359

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

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide (PubChem CID 171331359) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
• PubChem CID: 171331359
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
• SMILES: CCCCc1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3ccccc3)c(OCC)c2)s1
• InChI: InChI=1S/C26H28N4O4S/c1-3-5-11-24-29-30-26(35-24)28-25(31)20(18-27)16-19-12-13-22(23(17-19)32-4-2)34-15-14-33-21-9-7-6-8-10-21/h6-10,12-13,16-17H,3-5,11,14-15H2,1-2H3,(H,28,30,31)
• InChIKey: CTQPLULNYVUQID-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide (CID 171331359) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide is CCCCc1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3ccccc3)c(OCC)c2)s1.

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

The InChIKey is CTQPLULNYVUQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-3-5-11-24-29-30-26(35-24)28-25(31)20(18-27)16-19-12-13-22(23(17-19)32-4-2)34-15-14-33-21-9-7-6-8-10-21/h6-10,12-13,16-17H,3-5,11,14-15H2,1-2H3,(H,28,30,31).

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

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide has a molecular weight of 492.60 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 171331359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).