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Chemical ID: 5989286
Chemical ID:
5989286
Name [?]:
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)-piperidine-1-carboxamide
SMILES [?]:
CSc1ccc(cc1)NC(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H21ClN4O2S/c1-29-18-10-8-17(9-11-18)23-21(27)26-12-2-3-15(13-26)20-24-19(25-28-20)14-4-6-16(22)7-5-14/h4-11,15H,2-3,12-13H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,14,15,24,28,25,27,5,7,4,8,13,17,23,16,26,6,3,20,18,10,29,9,19,21,12,11,22,2/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCSCCCCCCNCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7491 |
Area: | 662.758 |
Solvation: | -2.81982 |
Coulombic: | -44.4348 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.936 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.81 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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