N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide

C28H34N6O2S — CID 145168258

About N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide

N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide (PubChem CID 145168258) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
• PubChem CID: 145168258
• Molecular Formula: C28H34N6O2S
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
• SMILES: CCc1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1
• InChI: InChI=1S/C28H34N6O2S/c1-2-20-11-8-12-22(17-20)19-26(36)32-28-34-33-27(37-28)14-7-6-13-23(29)15-16-24(30)31-25(35)18-21-9-4-3-5-10-21/h3-5,8-12,15-17H,2,6-7,13-14,18-19,29-30H2,1H3,(H,31,35)(H,32,34,36)/b23-15-,24-16+
• InChIKey: JJIBNNTZWUVNNO-REPVBDINSA-N
• XLogP: 4.00
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?

The IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide (CID 145168258) is N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide.

What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?

The canonical SMILES for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide is CCc1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1.

What is the InChIKey of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?

The InChIKey is JJIBNNTZWUVNNO-REPVBDINSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-2-20-11-8-12-22(17-20)19-26(36)32-28-34-33-27(37-28)14-7-6-13-23(29)15-16-24(30)31-25(35)18-21-9-4-3-5-10-21/h3-5,8-12,15-17H,2,6-7,13-14,18-19,29-30H2,1H3,(H,31,35)(H,32,34,36)/b23-15-,24-16+.

What are the key properties of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?

N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide has a molecular weight of 518.69 g/mol, XLogP of 4.00, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide is sourced from PubChem (CID 145168258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).