N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide

C29H38N6O4S — CID 139499476

About N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide

N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide (PubChem CID 139499476) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide
• PubChem CID: 139499476
• Molecular Formula: C29H38N6O4S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.27
• IUPAC Name: N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide
• SMILES: N/C(=C\C=C(/N)NC(O)Cc1ccccc1)CCCCc1nnc(NC(=O)Cc2cccc(OCCCO)c2)s1
• InChI: InChI=1S/C29H38N6O4S/c30-23(14-15-25(31)32-26(37)19-21-8-2-1-3-9-21)11-4-5-13-28-34-35-29(40-28)33-27(38)20-22-10-6-12-24(18-22)39-17-7-16-36/h1-3,6,8-10,12,14-15,18,26,32,36-37H,4-5,7,11,13,16-17,19-20,30-31H2,(H,33,35,38)/b23-14-,25-15+
• InChIKey: HUQKKPASBAWGAC-XMIQUKNQSA-N
• XLogP: 2.99
• TPSA: 168.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide?

The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide (CID 139499476) is N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide.

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

The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide is N/C(=C\C=C(/N)NC(O)Cc1ccccc1)CCCCc1nnc(NC(=O)Cc2cccc(OCCCO)c2)s1.

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

The InChIKey is HUQKKPASBAWGAC-XMIQUKNQSA-N. The full InChI is InChI=1S/C29H38N6O4S/c30-23(14-15-25(31)32-26(37)19-21-8-2-1-3-9-21)11-4-5-13-28-34-35-29(40-28)33-27(38)20-22-10-6-12-24(18-22)39-17-7-16-36/h1-3,6,8-10,12,14-15,18,26,32,36-37H,4-5,7,11,13,16-17,19-20,30-31H2,(H,33,35,38)/b23-14-,25-15+.

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

N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide has a molecular weight of 566.73 g/mol, XLogP of 2.99, 17 rotatable bonds, 6 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-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide is sourced from PubChem (CID 139499476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).