3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C16H15F3N4O2S2 — CID 71582348

IUPAC3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1nsc(SCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)n1
InChIInChI=1S/C16H15F3N4O2S2/c1-8-6-11(13-21-14(25-22-13)16(17,18)19)7-9(2)12(8)24-4-5-26-15-20-10(3)23-27-15/h6-7H,4-5H2,1-3H3
InChIKeyGDEPSRIRDUICGM-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.70
Rot. Bonds6

About 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 71582348) has the molecular formula C16H15F3N4O2S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID71582348
Molecular FormulaC16H15F3N4O2S2
Molecular Weight416.45 g/mol
Exact Mass416.06
IUPAC Name3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1nsc(SCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)n1
InChIInChI=1S/C16H15F3N4O2S2/c1-8-6-11(13-21-14(25-22-13)16(17,18)19)7-9(2)12(8)24-4-5-26-15-20-10(3)23-27-15/h6-7H,4-5H2,1-3H3
InChIKeyGDEPSRIRDUICGM-UHFFFAOYSA-N
XLogP4.70
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 71582348) is 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1nsc(SCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)n1.
What is the InChIKey of 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is GDEPSRIRDUICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S2/c1-8-6-11(13-21-14(25-22-13)16(17,18)19)7-9(2)12(8)24-4-5-26-15-20-10(3)23-27-15/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 416.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 71582348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).