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Chemical ID: 5986993
Chemical ID:
5986993
Name [?]:
2,6-dimethoxy-N-[2-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]-benzamide
SMILES [?]:
COc1cccc(c1C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccccc4)OC
InChi [?]:
InChI=1/C26H24N4O4S/c1-33-20-14-9-15-21(34-2)22(20)24(32)27-19(16-17-10-5-3-6-11-17)23(31)28-26-30-29-25(35-26)18-12-7-4-8-13-18/h3-15,19H,16H2,1-2H3,(H,27,32)(H,28,30,31)
InChi Info:
AuxInfo=1/1/N:1,35,17,31,16,18,30,32,5,15,19,29,33,4,6,13,14,28,12,3,7,8,20,9,26,23,11,22,25,24,21,10,2,34,27/E:(1,2)(5,6)(7,8)(10,11)(12,13)(14,15)(20,21)(33,34)/rA:35cCOCCCCCCCONCCCCCCCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;d23;s24;d25;s23s26;s26;s28;d29;s30;d31;d28s32;s7;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N4O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.92 |
Area: | 701.687 |
Solvation: | -6.6222 |
Coulombic: | -63.5662 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 488.559 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.15 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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