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Chemical ID: 3946433
Chemical ID:
3946433
Name [?]:
N-[(4-fluorophenyl)methylcarbamoylmethyl]-N-[(3-methoxyphenyl)methyl]thiadiazole-4-carboxamide
SMILES [?]:
COc1cccc(c1)CN(CC(=O)NCc2ccc(cc2)F)C(=O)c3csnn3
InChi [?]:
InChI=1/C20H19FN4O3S/c1-28-17-4-2-3-15(9-17)11-25(20(27)18-13-29-24-23-18)12-19(26)22-10-14-5-7-16(21)8-6-14/h2-9,13H,10-12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,17,21,18,20,8,15,9,11,26,16,7,19,3,25,12,23,22,14,29,28,10,13,24,2,27/E:(5,6)(7,8)/rA:29nCOCCCCCCCNCCONCCCCCCCFCOCCSNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s10;d23;s23;d25;s26;s27;s25d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87374 |
Area: | 618.747 |
Solvation: | -5.59494 |
Coulombic: | -52.4989 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.02 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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