(E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide

C20H24N4O2S2 — CID 19227353

About (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide

(E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide (PubChem CID 19227353) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
• PubChem CID: 19227353
• Molecular Formula: C20H24N4O2S2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.13
• IUPAC Name: (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
• SMILES: CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(SCCCC)s2)cc1
• InChI: InChI=1S/C20H24N4O2S2/c1-3-5-11-26-17-9-7-15(8-10-17)13-16(14-21)18(25)22-19-23-24-20(28-19)27-12-6-4-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,22,23,25)/b16-13+
• InChIKey: GKHYOKCPVUQACH-DTQAZKPQSA-N
• XLogP: 5.15
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide (CID 19227353) is (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide is CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(SCCCC)s2)cc1.

What is the InChIKey of (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?

The InChIKey is GKHYOKCPVUQACH-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-3-5-11-26-17-9-7-15(8-10-17)13-16(14-21)18(25)22-19-23-24-20(28-19)27-12-6-4-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,22,23,25)/b16-13+.

What are the key properties of (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?

(E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide has a molecular weight of 416.57 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 19227353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).