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

C26H29ClN6O2S — CID 144641055

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

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 144641055) has the molecular formula C26H29ClN6O2S and a molecular weight of 525.08 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)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-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 144641055
• Molecular Formula: C26H29ClN6O2S
• Molecular Weight: 525.08 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: N/C(=C\C=C(/N)NC(=O)Cc1ccccc1Cl)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
• InChI: InChI=1S/C26H29ClN6O2S/c27-21-12-6-4-10-19(21)17-24(35)30-22(29)15-14-20(28)11-5-7-13-25-32-33-26(36-25)31-23(34)16-18-8-2-1-3-9-18/h1-4,6,8-10,12,14-15H,5,7,11,13,16-17,28-29H2,(H,30,35)(H,31,33,34)/b20-14-,22-15+
• InChIKey: GQDKPMLBOZIENQ-UAKSEAGPSA-N
• XLogP: 4.09
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.08
LogP ≤ 5	4.09
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-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)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-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 144641055) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is N/C(=C\C=C(/N)NC(=O)Cc1ccccc1Cl)CCCCc1nnc(NC(=O)Cc2ccccc2)s1.

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

The InChIKey is GQDKPMLBOZIENQ-UAKSEAGPSA-N. The full InChI is InChI=1S/C26H29ClN6O2S/c27-21-12-6-4-10-19(21)17-24(35)30-22(29)15-14-20(28)11-5-7-13-25-32-33-26(36-25)31-23(34)16-18-8-2-1-3-9-18/h1-4,6,8-10,12,14-15H,5,7,11,13,16-17,28-29H2,(H,30,35)(H,31,33,34)/b20-14-,22-15+.

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

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 525.08 g/mol, XLogP of 4.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 144641055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).