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Chemical ID: 5989313
Chemical ID:
5989313
Name [?]:
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)-piperidine-1-carboxamide
SMILES [?]:
COc1ccccc1NC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H21ClN4O3/c1-28-18-8-3-2-6-16(18)23-21(27)26-13-5-4-7-17(26)20-24-19(25-29-20)14-9-11-15(22)12-10-14/h2-3,6,8-12,17H,4-5,7,13H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,6,5,15,14,7,16,4,24,28,25,27,13,23,26,8,17,3,20,18,10,29,9,19,21,12,11,2,22/E:(9,10)(11,12)/rA:29cCOCCCCCCNCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN4O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7062 |
Area: | 616.09 |
Solvation: | -3.69603 |
Coulombic: | -51.9418 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.869 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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