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Chemical ID: 6241216
Chemical ID:
6241216
Name [?]:
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylthiazol-2-yl)-acetamide
SMILES [?]:
COc1ccc(cc1OC)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccccc4
InChi [?]:
InChI=1/C21H18N4O4S2/c1-27-16-9-8-14(10-17(16)28-2)19-24-25-21(29-19)31-12-18(26)23-20-22-15(11-30-20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,10,29,28,30,27,31,5,4,7,24,17,26,6,23,3,8,18,11,21,14,22,20,12,13,19,2,9,15,25,16/E:(4,5)(6,7)/rA:31nCOCCCCCCOCCNNCOSCCONCNCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s14;s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N4O4S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6525 |
Area: | 696.974 |
Solvation: | -6.77189 |
Coulombic: | -55.3405 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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