N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine

C26H30F3N5O4S — CID 171067316

About N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine

N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine (PubChem CID 171067316) has the molecular formula C26H30F3N5O4S and a molecular weight of 565.62 g/mol. Its IUPAC name is N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine.

Molecular Properties

• Compound Name: N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine
• PubChem CID: 171067316
• Molecular Formula: C26H30F3N5O4S
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.20
• IUPAC Name: N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine
• SMILES: COCCc1cc(CNCCCCOCCOc2cc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H30F3N5O4S/c1-35-7-4-18-10-19(12-21(11-18)38-26(27,28)29)15-30-5-2-3-6-36-8-9-37-24-14-20(25-17-32-34-39-25)13-23-22(24)16-31-33-23/h10-14,16-17,30H,2-9,15H2,1H3,(H,31,33)
• InChIKey: PUTLMAMUXRRSPE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 103.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine?

The IUPAC name of N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine (CID 171067316) is N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine.

What is the SMILES notation for N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine?

The canonical SMILES for N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine is COCCc1cc(CNCCCCOCCOc2cc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.

What is the InChIKey of N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine?

The InChIKey is PUTLMAMUXRRSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O4S/c1-35-7-4-18-10-19(12-21(11-18)38-26(27,28)29)15-30-5-2-3-6-36-8-9-37-24-14-20(25-17-32-34-39-25)13-23-22(24)16-31-33-23/h10-14,16-17,30H,2-9,15H2,1H3,(H,31,33).

What are the key properties of N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine?

N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine has a molecular weight of 565.62 g/mol, XLogP of 5.13, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine is sourced from PubChem (CID 171067316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).