4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine

C22H24F6N6O3S2 — CID 142944038

IUPAC4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine
SMILESC/C=C(\C=C(/C=C(\C)C(F)(F)F)S(=O)(=O)N1CCN(c2nsnc2OCc2ccnc(N)c2)CC1)C(F)(F)F
InChIInChI=1S/C22H24F6N6O3S2/c1-3-16(22(26,27)28)12-17(10-14(2)21(23,24)25)39(35,36)34-8-6-33(7-9-34)19-20(32-38-31-19)37-13-15-4-5-30-18(29)11-15/h3-5,10-12H,6-9,13H2,1-2H3,(H2,29,30)/b14-10+,16-3+,17-12+
InChIKeyHIWLICWXKHPAOF-FORNPOPTSA-N
MW598.60 g/mol
LogP4.45
Rot. Bonds8

About 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine

4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine (PubChem CID 142944038) has the molecular formula C22H24F6N6O3S2 and a molecular weight of 598.60 g/mol. Its IUPAC name is 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine
PubChem CID142944038
Molecular FormulaC22H24F6N6O3S2
Molecular Weight598.60 g/mol
Exact Mass598.13
IUPAC Name4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine
SMILESC/C=C(\C=C(/C=C(\C)C(F)(F)F)S(=O)(=O)N1CCN(c2nsnc2OCc2ccnc(N)c2)CC1)C(F)(F)F
InChIInChI=1S/C22H24F6N6O3S2/c1-3-16(22(26,27)28)12-17(10-14(2)21(23,24)25)39(35,36)34-8-6-33(7-9-34)19-20(32-38-31-19)37-13-15-4-5-30-18(29)11-15/h3-5,10-12H,6-9,13H2,1-2H3,(H2,29,30)/b14-10+,16-3+,17-12+
InChIKeyHIWLICWXKHPAOF-FORNPOPTSA-N
XLogP4.45
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine?
The IUPAC name of 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine (CID 142944038) is 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine.
What is the SMILES notation for 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine?
The canonical SMILES for 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine is C/C=C(\C=C(/C=C(\C)C(F)(F)F)S(=O)(=O)N1CCN(c2nsnc2OCc2ccnc(N)c2)CC1)C(F)(F)F.
What is the InChIKey of 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine?
The InChIKey is HIWLICWXKHPAOF-FORNPOPTSA-N. The full InChI is InChI=1S/C22H24F6N6O3S2/c1-3-16(22(26,27)28)12-17(10-14(2)21(23,24)25)39(35,36)34-8-6-33(7-9-34)19-20(32-38-31-19)37-13-15-4-5-30-18(29)11-15/h3-5,10-12H,6-9,13H2,1-2H3,(H2,29,30)/b14-10+,16-3+,17-12+.
What are the key properties of 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine?
4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine has a molecular weight of 598.60 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine is sourced from PubChem (CID 142944038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).