3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

C36H21F3N6O2S2 — CID 126612730

IUPAC3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1cnccc1-c1noc(-c2cc(-c3cccc(-c4cc(-c5noc(-c6cccc(-c7cccs7)c6)n5)ccn4)c3)c(C(F)(F)F)s2)n1
InChIInChI=1S/C36H21F3N6O2S2/c1-20-19-40-12-11-26(20)33-43-35(47-45-33)30-18-27(31(49-30)36(37,38)39)21-5-2-6-22(15-21)28-17-24(10-13-41-28)32-42-34(46-44-32)25-8-3-7-23(16-25)29-9-4-14-48-29/h2-19H,1H3
InChIKeyFPXIMHXXXHOINI-UHFFFAOYSA-N
MW690.73 g/mol
LogP10.36
Rot. Bonds7

About 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 126612730) has the molecular formula C36H21F3N6O2S2 and a molecular weight of 690.73 g/mol. Its IUPAC name is 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
PubChem CID126612730
Molecular FormulaC36H21F3N6O2S2
Molecular Weight690.73 g/mol
Exact Mass690.11
IUPAC Name3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1cnccc1-c1noc(-c2cc(-c3cccc(-c4cc(-c5noc(-c6cccc(-c7cccs7)c6)n5)ccn4)c3)c(C(F)(F)F)s2)n1
InChIInChI=1S/C36H21F3N6O2S2/c1-20-19-40-12-11-26(20)33-43-35(47-45-33)30-18-27(31(49-30)36(37,38)39)21-5-2-6-22(15-21)28-17-24(10-13-41-28)32-42-34(46-44-32)25-8-3-7-23(16-25)29-9-4-14-48-29/h2-19H,1H3
InChIKeyFPXIMHXXXHOINI-UHFFFAOYSA-N
XLogP10.36
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 126612730) is 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is Cc1cnccc1-c1noc(-c2cc(-c3cccc(-c4cc(-c5noc(-c6cccc(-c7cccs7)c6)n5)ccn4)c3)c(C(F)(F)F)s2)n1.
What is the InChIKey of 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is FPXIMHXXXHOINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21F3N6O2S2/c1-20-19-40-12-11-26(20)33-43-35(47-45-33)30-18-27(31(49-30)36(37,38)39)21-5-2-6-22(15-21)28-17-24(10-13-41-28)32-42-34(46-44-32)25-8-3-7-23(16-25)29-9-4-14-48-29/h2-19H,1H3.
What are the key properties of 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 690.73 g/mol, XLogP of 10.36, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-pyridinyl)-5-[4-[3-[4-[5-(3-thiophen-2-ylphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 126612730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).