Chemical ID: 4492692

Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)c4cc5ccccc5o4
Chemical ID:
4492692
Name [?]:
2-[(5-benzofuran-2-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)c4cc5ccccc5o4
InChi [?]:
InChI=1/C23H23N5O2S/c1-26-22(20-15-17-7-5-6-10-19(17)30-20)24-25-23(26)31-16-21(29)28-13-11-27(12-14-28)18-8-3-2-4-9-18/h2-10,15H,11-14,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,27,28,26,18,22,29,13,15,12,16,24,8,25,17,30,23,9,3,6,4,5,2,14,11,10,31,7/E:(3,4)(8,9)(11,12)(13,14)/rA:31nCNCNNCSCCONCCNCCCCCCCCCCCCCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s3;d23;s24;s25;d26;s27;d28;d25s29;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23N5O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.5587
Area:662.991
Solvation:-4.01608
Coulombic:-44.4483
Bond Count [?]
All:35
Single:25
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:433.527
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.97
LogP (Chemaxon):3.68

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue