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

C28H30F3N7O3S — CID 166654361

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

2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 166654361) has the molecular formula C28H30F3N7O3S and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 166654361
• Molecular Formula: C28H30F3N7O3S
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.21
• IUPAC Name: 2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: N#CC1C=CC=C(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)C1
• InChI: InChI=1S/C28H30F3N7O3S/c29-28(30,31)41-22-9-4-6-19(14-22)16-24(39)35-23(34)12-11-21(33)8-1-2-10-26-37-38-27(42-26)36-25(40)15-18-5-3-7-20(13-18)17-32/h3-7,9,11-12,14,20H,1-2,8,10,13,15-16,33-34H2,(H,35,39)(H,36,38,40)/b21-11-,23-12+
• InChIKey: ZDWSEAFDKQZFHH-LRIFWWGWSA-N
• XLogP: 4.51
• TPSA: 169.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	4.51
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 2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 166654361) is 2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide is N#CC1C=CC=C(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)C1.

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

The InChIKey is ZDWSEAFDKQZFHH-LRIFWWGWSA-N. The full InChI is InChI=1S/C28H30F3N7O3S/c29-28(30,31)41-22-9-4-6-19(14-22)16-24(39)35-23(34)12-11-21(33)8-1-2-10-26-37-38-27(42-26)36-25(40)15-18-5-3-7-20(13-18)17-32/h3-7,9,11-12,14,20H,1-2,8,10,13,15-16,33-34H2,(H,35,39)(H,36,38,40)/b21-11-,23-12+.

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

2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 601.66 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 166654361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).