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Chemical ID: 3952354
Chemical ID:
3952354
Name [?]:
2-phenyl-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-ethanone
SMILES [?]:
c1ccc(cc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4
InChi [?]:
InChI=1/C19H19N3O2S/c23-17(13-14-5-2-1-3-6-14)22-10-8-15(9-11-22)19-20-18(21-24-19)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,23,3,5,22,12,14,11,15,24,7,4,13,21,8,18,16,17,19,10,9,20,25/E:(2,3)(5,6)(8,9)(10,11)/rA:25nCCCCCCCCONCCCCCCNCNOCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s17;d18;s16s19;s18;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0732 |
Area: | 574.686 |
Solvation: | -3.29398 |
Coulombic: | -29.1431 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.79 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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