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Chemical ID: 5381702
Chemical ID:
5381702
Name [?]:
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)thiazol-2-yl]-acetamide
SMILES [?]:
COc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(o3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H18N4O4S2/c1-27-15-7-3-13(4-8-15)17-11-30-20(22-17)23-18(26)12-31-21-25-24-19(29-21)14-5-9-16(28-2)10-6-14/h3-11H,12H2,1-2H3,(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,31,5,7,25,29,4,8,26,28,10,17,6,24,3,27,9,15,22,12,19,13,14,21,20,16,2,30,23,11,18/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCOCCCCCCCCSCNNCOCSCNNCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N4O4S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4429 |
Area: | 699.453 |
Solvation: | -6.04343 |
Coulombic: | -55.4953 |
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: | 4.78 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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