(1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde

C22H33F3N6O2S — CID 144641164

About (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde

(1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde (PubChem CID 144641164) has the molecular formula C22H33F3N6O2S and a molecular weight of 502.61 g/mol. Its IUPAC name is (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde.

Molecular Properties

• Compound Name: (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde
• PubChem CID: 144641164
• Molecular Formula: C22H33F3N6O2S
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.23
• IUPAC Name: (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde
• SMILES: CC.CN/C(N)=C/C=C(\N)CCCCc1nnc(N)s1.O=CCc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C11H20N6S.C9H7F3O2.C2H6/c1-15-9(13)7-6-8(12)4-2-3-5-10-16-17-11(14)18-10;10-9(11,12)14-8-3-1-2-7(6-8)4-5-13;1-2/h6-7,15H,2-5,12-13H2,1H3,(H2,14,17);1-3,5-6H,4H2;1-2H3/b8-6-,9-7+
• InChIKey: SQDJELPTZKRAJM-UYYQRFHASA-N
• XLogP: 4.05
• TPSA: 142.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde?

The IUPAC name of (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde (CID 144641164) is (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde.

What is the SMILES notation for (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde?

The canonical SMILES for (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde is CC.CN/C(N)=C/C=C(\N)CCCCc1nnc(N)s1.O=CCc1cccc(OC(F)(F)F)c1.

What is the InChIKey of (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde?

The InChIKey is SQDJELPTZKRAJM-UYYQRFHASA-N. The full InChI is InChI=1S/C11H20N6S.C9H7F3O2.C2H6/c1-15-9(13)7-6-8(12)4-2-3-5-10-16-17-11(14)18-10;10-9(11,12)14-8-3-1-2-7(6-8)4-5-13;1-2/h6-7,15H,2-5,12-13H2,1H3,(H2,14,17);1-3,5-6H,4H2;1-2H3/b8-6-,9-7+;;.

What are the key properties of (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde?

(1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde has a molecular weight of 502.61 g/mol, XLogP of 4.05, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-8-(5-amino-1,3,4-thiadiazol-2-yl)-1-N'-methylocta-1,3-diene-1,1,4-triamine;ethane;2-[3-(trifluoromethoxy)phenyl]acetaldehyde is sourced from PubChem (CID 144641164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).