N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine

C24H25F3N4OS — CID 67080850

IUPACN-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine
SMILESCc1cc(Oc2nc(Cc3ccccc3C(F)(F)F)ns2)c(C)cc1/N=C/N1CCCCC1
InChIInChI=1S/C24H25F3N4OS/c1-16-13-21(17(2)12-20(16)28-15-31-10-6-3-7-11-31)32-23-29-22(30-33-23)14-18-8-4-5-9-19(18)24(25,26)27/h4-5,8-9,12-13,15H,3,6-7,10-11,14H2,1-2H3/b28-15+
InChIKeyBAIKAQYJTSWANU-RWPZCVJISA-N
MW474.55 g/mol
LogP6.70
Rot. Bonds6

About N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine

N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine (PubChem CID 67080850) has the molecular formula C24H25F3N4OS and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine.

Molecular Properties

Compound NameN-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine
PubChem CID67080850
Molecular FormulaC24H25F3N4OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC NameN-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine
SMILESCc1cc(Oc2nc(Cc3ccccc3C(F)(F)F)ns2)c(C)cc1/N=C/N1CCCCC1
InChIInChI=1S/C24H25F3N4OS/c1-16-13-21(17(2)12-20(16)28-15-31-10-6-3-7-11-31)32-23-29-22(30-33-23)14-18-8-4-5-9-19(18)24(25,26)27/h4-5,8-9,12-13,15H,3,6-7,10-11,14H2,1-2H3/b28-15+
InChIKeyBAIKAQYJTSWANU-RWPZCVJISA-N
XLogP6.70
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine?
The IUPAC name of N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine (CID 67080850) is N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine.
What is the SMILES notation for N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine?
The canonical SMILES for N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine is Cc1cc(Oc2nc(Cc3ccccc3C(F)(F)F)ns2)c(C)cc1/N=C/N1CCCCC1.
What is the InChIKey of N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine?
The InChIKey is BAIKAQYJTSWANU-RWPZCVJISA-N. The full InChI is InChI=1S/C24H25F3N4OS/c1-16-13-21(17(2)12-20(16)28-15-31-10-6-3-7-11-31)32-23-29-22(30-33-23)14-18-8-4-5-9-19(18)24(25,26)27/h4-5,8-9,12-13,15H,3,6-7,10-11,14H2,1-2H3/b28-15+.
What are the key properties of N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine?
N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine has a molecular weight of 474.55 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-4-[[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-piperidin-1-ylmethanimine is sourced from PubChem (CID 67080850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).