1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine

C28H28F3N5OS — CID 167496730

About 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine

1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine (PubChem CID 167496730) has the molecular formula C28H28F3N5OS and a molecular weight of 539.63 g/mol. Its IUPAC name is 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine
• PubChem CID: 167496730
• Molecular Formula: C28H28F3N5OS
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.20
• IUPAC Name: 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine
• SMILES: C=C(N(CC)CCSC)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(-c2cccnc2)cc1
• InChI: InChI=1S/C28H28F3N5OS/c1-4-35(14-15-38-3)19(2)36(24-11-9-20(10-12-24)22-6-5-13-32-17-22)18-23-8-7-21(16-25(23)29)27-33-34-28(37-27)26(30)31/h5-13,16-17,26H,2,4,14-15,18H2,1,3H3
• InChIKey: DXDQSJXXHBEJOL-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 58.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine?

The IUPAC name of 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine (CID 167496730) is 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine.

What is the SMILES notation for 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine?

The canonical SMILES for 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine is C=C(N(CC)CCSC)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(-c2cccnc2)cc1.

What is the InChIKey of 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine?

The InChIKey is DXDQSJXXHBEJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5OS/c1-4-35(14-15-38-3)19(2)36(24-11-9-20(10-12-24)22-6-5-13-32-17-22)18-23-8-7-21(16-25(23)29)27-33-34-28(37-27)26(30)31/h5-13,16-17,26H,2,4,14-15,18H2,1,3H3.

What are the key properties of 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine?

1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine has a molecular weight of 539.63 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-N-ethyl-1-N-(2-methylsulfanylethyl)-1-N'-(4-pyridin-3-ylphenyl)ethene-1,1-diamine is sourced from PubChem (CID 167496730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).