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

C24H27F3N8O3S — CID 144629998

About N-[(1E,3Z)-1,4-diamino-8-[5-[(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 144629998) has the molecular formula C24H27F3N8O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-8-[5-[(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 144629998
• Molecular Formula: C24H27F3N8O3S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.19
• IUPAC Name: N-[(1E,3Z)-1,4-diamino-8-[5-[(2-pyrazol-1-ylacetyl)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)Cn2cccn2)s1
• InChI: InChI=1S/C24H27F3N8O3S/c25-24(26,27)38-18-7-3-5-16(13-18)14-20(36)31-19(29)10-9-17(28)6-1-2-8-22-33-34-23(39-22)32-21(37)15-35-12-4-11-30-35/h3-5,7,9-13H,1-2,6,8,14-15,28-29H2,(H,31,36)(H,32,34,37)/b17-9-,19-10+
• InChIKey: WWPFENHEBWURIJ-QUBPRYNHSA-N
• XLogP: 2.99
• TPSA: 163.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
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-[(1E,3Z)-1,4-diamino-8-[5-[(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 144629998) is N-[(1E,3Z)-1,4-diamino-8-[5-[(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)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)Cn2cccn2)s1.

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

The InChIKey is WWPFENHEBWURIJ-QUBPRYNHSA-N. The full InChI is InChI=1S/C24H27F3N8O3S/c25-24(26,27)38-18-7-3-5-16(13-18)14-20(36)31-19(29)10-9-17(28)6-1-2-8-22-33-34-23(39-22)32-21(37)15-35-12-4-11-30-35/h3-5,7,9-13H,1-2,6,8,14-15,28-29H2,(H,31,36)(H,32,34,37)/b17-9-,19-10+.

What are the key properties of N-[(1E,3Z)-1,4-diamino-8-[5-[(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 564.59 g/mol, XLogP of 2.99, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-1,4-diamino-8-[5-[(2-pyrazol-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 144629998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).