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Chemical ID: 5983647
Chemical ID:
5983647
Name [?]:
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]hexanamide
SMILES [?]:
CCCCCC(=O)NC(C(C)CC)C(=O)Nc1nnc(s1)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C20H27ClN4O2S/c1-4-6-7-8-16(26)22-17(13(3)5-2)18(27)23-20-25-24-19(28-20)14-9-11-15(21)12-10-14/h9-13,17H,4-8H2,1-3H3,(H,22,26)(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,13,11,2,12,3,4,5,23,27,24,26,10,22,25,6,9,14,20,17,28,8,16,19,18,7,15,21/E:(9,10)(11,12)/rA:28cCCCCCCONCCCCCCONCNNCSCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s10;s12;s9;d14;s14;s16;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27ClN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.4246 |
Area: | 674.634 |
Solvation: | -3.44122 |
Coulombic: | -48.7168 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 422.973 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.97 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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