N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C27H28F4N6O3S — CID 139499556

About N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 139499556) has the molecular formula C27H28F4N6O3S and a molecular weight of 592.62 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 139499556
• Molecular Formula: C27H28F4N6O3S
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: N/C(=C\C=C(/N)NC(=O)Cc1cccc(OC(F)(F)F)c1)CCCCc1nnc(NC(=O)Cc2cccc(F)c2)s1
• InChI: InChI=1S/C27H28F4N6O3S/c28-19-7-3-5-17(13-19)15-24(39)35-26-37-36-25(41-26)10-2-1-8-20(32)11-12-22(33)34-23(38)16-18-6-4-9-21(14-18)40-27(29,30)31/h3-7,9,11-14H,1-2,8,10,15-16,32-33H2,(H,34,38)(H,35,37,39)/b20-11-,22-12+
• InChIKey: OPZOLHWUPLPDIL-NGWRHAPDSA-N
• XLogP: 4.47
• TPSA: 145.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 139499556) is N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

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

The canonical SMILES for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is N/C(=C\C=C(/N)NC(=O)Cc1cccc(OC(F)(F)F)c1)CCCCc1nnc(NC(=O)Cc2cccc(F)c2)s1.

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

The InChIKey is OPZOLHWUPLPDIL-NGWRHAPDSA-N. The full InChI is InChI=1S/C27H28F4N6O3S/c28-19-7-3-5-17(13-19)15-24(39)35-26-37-36-25(41-26)10-2-1-8-20(32)11-12-22(33)34-23(38)16-18-6-4-9-21(14-18)40-27(29,30)31/h3-7,9,11-14H,1-2,8,10,15-16,32-33H2,(H,34,38)(H,35,37,39)/b20-11-,22-12+.

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

N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 592.62 g/mol, XLogP of 4.47, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 139499556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).