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

C26H28F3N7O4S — CID 144629969

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

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (PubChem CID 144629969) has the molecular formula C26H28F3N7O4S and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• PubChem CID: 144629969
• Molecular Formula: C26H28F3N7O4S
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.19
• IUPAC Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• SMILES: N/C(=C\C=C(/N)NC(=O)Cc1cc(O)cc(OC(F)(F)F)c1)CCCCc1nnc(NC(=O)Cc2ccccn2)s1
• InChI: InChI=1S/C26H28F3N7O4S/c27-26(28,29)40-20-12-16(11-19(37)15-20)13-22(38)33-21(31)9-8-17(30)5-1-2-7-24-35-36-25(41-24)34-23(39)14-18-6-3-4-10-32-18/h3-4,6,8-12,15,37H,1-2,5,7,13-14,30-31H2,(H,33,38)(H,34,36,39)/b17-8-,21-9+
• InChIKey: ZPGKIRRQIKEUNF-PKWZWLFUSA-N
• XLogP: 3.43
• TPSA: 178.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (CID 144629969) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

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

The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is N/C(=C\C=C(/N)NC(=O)Cc1cc(O)cc(OC(F)(F)F)c1)CCCCc1nnc(NC(=O)Cc2ccccn2)s1.

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

The InChIKey is ZPGKIRRQIKEUNF-PKWZWLFUSA-N. The full InChI is InChI=1S/C26H28F3N7O4S/c27-26(28,29)40-20-12-16(11-19(37)15-20)13-22(38)33-21(31)9-8-17(30)5-1-2-7-24-35-36-25(41-24)34-23(39)14-18-6-3-4-10-32-18/h3-4,6,8-12,15,37H,1-2,5,7,13-14,30-31H2,(H,33,38)(H,34,36,39)/b17-8-,21-9+.

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

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide has a molecular weight of 591.62 g/mol, XLogP of 3.43, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 144629969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).