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Chemical ID: 5989013
Chemical ID:
5989013
Name [?]:
3-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]-N,N-bis[3-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]-6-piperidyl]-piperidine-1-carboxamide
SMILES [?]:
Cc1cccc(c1)c2nc(on2)C3CCCN(C3)C(=O)Nc4ccc(cc4)C#N
InChi [?]:
InChI=1/C22H21N5O2/c1-15-4-2-5-17(12-15)20-25-21(29-26-20)18-6-3-11-27(14-18)22(28)24-19-9-7-16(13-23)8-10-19/h2,4-5,7-10,12,18H,3,6,11,14H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,4,15,3,5,14,24,26,23,27,16,7,28,18,2,25,6,13,22,8,10,19,29,21,9,12,17,20,11/E:(7,8)(9,10)/rA:29cCCCCCCCCNCONCCCCNCCONCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s17;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9699 |
Area: | 636.837 |
Solvation: | -2.95098 |
Coulombic: | -46.5281 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.6 |
LogP (Chemaxon): | 4.31 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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