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Chemical ID: 4492692
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
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Experimental Annotations
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Descriptor Annotations
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