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

C27H28ClF3N6O2S — CID 144641034

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

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 144641034) has the molecular formula C27H28ClF3N6O2S and a molecular weight of 593.08 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 144641034
• Molecular Formula: C27H28ClF3N6O2S
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.16
• IUPAC Name: N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: N/C(=C\C=C(/N)NC(=O)Cc1cccc(Cl)c1)CCCCc1nnc(NC(=O)Cc2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C27H28ClF3N6O2S/c28-20-8-4-6-18(14-20)16-23(38)34-22(33)12-11-21(32)9-1-2-10-25-36-37-26(40-25)35-24(39)15-17-5-3-7-19(13-17)27(29,30)31/h3-8,11-14H,1-2,9-10,15-16,32-33H2,(H,34,38)(H,35,37,39)/b21-11-,22-12+
• InChIKey: UFGAFOWMYLPAMG-ZCJKAFFOSA-N
• XLogP: 5.11
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	5.11
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-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 144641034) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

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

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

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

The InChIKey is UFGAFOWMYLPAMG-ZCJKAFFOSA-N. The full InChI is InChI=1S/C27H28ClF3N6O2S/c28-20-8-4-6-18(14-20)16-23(38)34-22(33)12-11-21(32)9-1-2-10-25-36-37-26(40-25)35-24(39)15-17-5-3-7-19(13-17)27(29,30)31/h3-8,11-14H,1-2,9-10,15-16,32-33H2,(H,34,38)(H,35,37,39)/b21-11-,22-12+.

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

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 593.08 g/mol, XLogP of 5.11, 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-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 144641034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).