[(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate

C32H35F3N6O5S — CID 123310211

About [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate

[(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate (PubChem CID 123310211) has the molecular formula C32H35F3N6O5S and a molecular weight of 672.73 g/mol. Its IUPAC name is [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate
• PubChem CID: 123310211
• Molecular Formula: C32H35F3N6O5S
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.23
• IUPAC Name: [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)CC1=CCCC=C1)c1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1
• InChI: InChI=1S/C32H35F3N6O5S/c1-2-9-30(44)45-21-41(29(43)20-22-10-4-3-5-11-22)31-40-39-28(47-31)15-7-6-13-24-16-17-26(38-37-24)36-27(42)19-23-12-8-14-25(18-23)46-32(33,34)35/h4,8,10-12,14,16-18H,2-3,5-7,9,13,15,19-21H2,1H3,(H,36,38,42)
• InChIKey: KIJVRSGSDHLPPC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 136.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate?

The IUPAC name of [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate (CID 123310211) is [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate.

What is the SMILES notation for [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate?

The canonical SMILES for [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)CC1=CCCC=C1)c1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1.

What is the InChIKey of [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate?

The InChIKey is KIJVRSGSDHLPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O5S/c1-2-9-30(44)45-21-41(29(43)20-22-10-4-3-5-11-22)31-40-39-28(47-31)15-7-6-13-24-16-17-26(38-37-24)36-27(42)19-23-12-8-14-25(18-23)46-32(33,34)35/h4,8,10-12,14,16-18H,2-3,5-7,9,13,15,19-21H2,1H3,(H,36,38,42).

What are the key properties of [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate?

[(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate has a molecular weight of 672.73 g/mol, XLogP of 6.27, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate is sourced from PubChem (CID 123310211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).