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

C29H34F3N7O4S — CID 166972042

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]-4-methoxy-2-pyridin-3-ylbutanamide

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-2-pyridin-3-ylbutanamide (PubChem CID 166972042) has the molecular formula C29H34F3N7O4S and a molecular weight of 633.70 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]-4-methoxy-2-pyridin-3-ylbutanamide.

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]-4-methoxy-2-pyridin-3-ylbutanamide
• PubChem CID: 166972042
• Molecular Formula: C29H34F3N7O4S
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.23
• 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]-4-methoxy-2-pyridin-3-ylbutanamide
• SMILES: COCCC(C(=O)Nc1nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc2cccc(OC(F)(F)F)c2)s1)c1cccnc1
• InChI: InChI=1S/C29H34F3N7O4S/c1-42-15-13-23(20-7-5-14-35-18-20)27(41)37-28-39-38-26(44-28)10-3-2-8-21(33)11-12-24(34)36-25(40)17-19-6-4-9-22(16-19)43-29(30,31)32/h4-7,9,11-12,14,16,18,23H,2-3,8,10,13,15,17,33-34H2,1H3,(H,36,40)(H,37,39,41)/b21-11-,24-12+
• InChIKey: SFZILMHJZJVZJI-DNVDEYQTSA-N
• XLogP: 4.30
• TPSA: 167.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	4.30
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-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-2-pyridin-3-ylbutanamide?

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]-4-methoxy-2-pyridin-3-ylbutanamide (CID 166972042) 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]-4-methoxy-2-pyridin-3-ylbutanamide.

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]-4-methoxy-2-pyridin-3-ylbutanamide?

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]-4-methoxy-2-pyridin-3-ylbutanamide is COCCC(C(=O)Nc1nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc2cccc(OC(F)(F)F)c2)s1)c1cccnc1.

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]-4-methoxy-2-pyridin-3-ylbutanamide?

The InChIKey is SFZILMHJZJVZJI-DNVDEYQTSA-N. The full InChI is InChI=1S/C29H34F3N7O4S/c1-42-15-13-23(20-7-5-14-35-18-20)27(41)37-28-39-38-26(44-28)10-3-2-8-21(33)11-12-24(34)36-25(40)17-19-6-4-9-22(16-19)43-29(30,31)32/h4-7,9,11-12,14,16,18,23H,2-3,8,10,13,15,17,33-34H2,1H3,(H,36,40)(H,37,39,41)/b21-11-,24-12+.

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]-4-methoxy-2-pyridin-3-ylbutanamide?

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-2-pyridin-3-ylbutanamide has a molecular weight of 633.70 g/mol, XLogP of 4.30, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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]-4-methoxy-2-pyridin-3-ylbutanamide is sourced from PubChem (CID 166972042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).