N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C27H29F3N6O3S — CID 145168262

About N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 145168262) has the molecular formula C27H29F3N6O3S and a molecular weight of 574.63 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 145168262
• Molecular Formula: C27H29F3N6O3S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.20
• IUPAC Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: N/C(=C\C=C(/N)NC(=O)Cc1ccccc1OC(F)(F)F)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
• InChI: InChI=1S/C27H29F3N6O3S/c28-27(29,30)39-21-12-6-4-10-19(21)17-24(38)33-22(32)15-14-20(31)11-5-7-13-25-35-36-26(40-25)34-23(37)16-18-8-2-1-3-9-18/h1-4,6,8-10,12,14-15H,5,7,11,13,16-17,31-32H2,(H,33,38)(H,34,36,37)/b20-14-,22-15+
• InChIKey: VSGFUKRMBVPTAC-UAKSEAGPSA-N
• XLogP: 4.33
• TPSA: 145.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.33
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-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 145168262) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is N/C(=C\C=C(/N)NC(=O)Cc1ccccc1OC(F)(F)F)CCCCc1nnc(NC(=O)Cc2ccccc2)s1.

What is the InChIKey of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is VSGFUKRMBVPTAC-UAKSEAGPSA-N. The full InChI is InChI=1S/C27H29F3N6O3S/c28-27(29,30)39-21-12-6-4-10-19(21)17-24(38)33-22(32)15-14-20(31)11-5-7-13-25-35-36-26(40-25)34-23(37)16-18-8-2-1-3-9-18/h1-4,6,8-10,12,14-15H,5,7,11,13,16-17,31-32H2,(H,33,38)(H,34,36,37)/b20-14-,22-15+.

What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 574.63 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 145168262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).