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

C29H30F6N6O4S — CID 139499369

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

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 139499369) has the molecular formula C29H30F6N6O4S and a molecular weight of 672.65 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
• PubChem CID: 139499369
• Molecular Formula: C29H30F6N6O4S
• Molecular Weight: 672.65 g/mol
• Exact Mass: 672.20
• IUPAC Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
• SMILES: N/C(=C\C=C(/N)NC(=O)Cc1cccc(OC(F)(F)F)c1)CCCCc1nnc(NC(=O)Cc2cccc(OCC(F)(F)F)c2)s1
• InChI: InChI=1S/C29H30F6N6O4S/c30-28(31,32)17-44-21-8-3-5-18(13-21)16-25(43)39-27-41-40-26(46-27)10-2-1-7-20(36)11-12-23(37)38-24(42)15-19-6-4-9-22(14-19)45-29(33,34)35/h3-6,8-9,11-14H,1-2,7,10,15-17,36-37H2,(H,38,42)(H,39,41,43)/b20-11-,23-12+
• InChIKey: XSPDETXLGWOHEU-WIYREJOOSA-N
• XLogP: 5.27
• TPSA: 154.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 139499369) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide.

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

The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide is N/C(=C\C=C(/N)NC(=O)Cc1cccc(OC(F)(F)F)c1)CCCCc1nnc(NC(=O)Cc2cccc(OCC(F)(F)F)c2)s1.

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

The InChIKey is XSPDETXLGWOHEU-WIYREJOOSA-N. The full InChI is InChI=1S/C29H30F6N6O4S/c30-28(31,32)17-44-21-8-3-5-18(13-21)16-25(43)39-27-41-40-26(46-27)10-2-1-7-20(36)11-12-23(37)38-24(42)15-19-6-4-9-22(14-19)45-29(33,34)35/h3-6,8-9,11-14H,1-2,7,10,15-17,36-37H2,(H,38,42)(H,39,41,43)/b20-11-,23-12+.

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

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 672.65 g/mol, XLogP of 5.27, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 139499369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).