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Chemical ID: 5984546
Chemical ID:
5984546
Name [?]:
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)Nc3ccccc3C(F)(F)F
InChi [?]:
InChI=1/C22H21ClF3N5O2S/c1-3-12(2)17(28-20(33)27-16-10-5-4-9-15(16)22(24,25)26)18(32)29-21-31-30-19(34-21)13-7-6-8-14(23)11-13/h4-12,17H,3H2,1-2H3,(H2,27,28,33)(H,29,31,32)
InChi Info:
AuxInfo=1/1/N:1,4,2,28,27,16,15,17,29,26,19,3,14,18,30,25,5,6,12,22,9,31,20,32,33,34,24,21,8,11,10,7,23,13/E:(24,25,26)/rA:34cCCCCCCONCNNCSCCCCCCClNCONCCCCCCCFFF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClF3N5O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.9198 |
Area: | 715.343 |
Solvation: | -3.9638 |
Coulombic: | -81.269 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 511.949 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 6.14 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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