N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine

C21H21F3N6O2S — CID 59843218

About N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine

N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine (PubChem CID 59843218) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 59843218
• Molecular Formula: C21H21F3N6O2S
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.14
• IUPAC Name: N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCc1cc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3OC)o2)cs1
• InChI: InChI=1S/C21H21F3N6O2S/c1-25-7-8-26-11-14-9-13(12-33-14)30-16(10-18(29-30)21(22,23)24)20-28-27-19(32-20)15-5-3-4-6-17(15)31-2/h3-6,9-10,12,25-26H,7-8,11H2,1-2H3
• InChIKey: RMDCWEQNDJWQIM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 90.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	3.99
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'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine (CID 59843218) is N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3OC)o2)cs1.

What is the InChIKey of N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine?

The InChIKey is RMDCWEQNDJWQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c1-25-7-8-26-11-14-9-13(12-33-14)30-16(10-18(29-30)21(22,23)24)20-28-27-19(32-20)15-5-3-4-6-17(15)31-2/h3-6,9-10,12,25-26H,7-8,11H2,1-2H3.

What are the key properties of N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine?

N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 478.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 59843218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).