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Chemical ID: 6004352
Chemical ID:
6004352
Name [?]:
3,5,5-trimethyl-N-[1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]hexanamide
SMILES [?]:
Cc1cccc(c1)c2nnc(s2)NC(=O)C(C)NC(=O)CC(C)CC(C)(C)C
InChi [?]:
InChI=1/C21H30N4O2S/c1-13-8-7-9-16(10-13)19-24-25-20(28-19)23-18(27)15(3)22-17(26)11-14(2)12-21(4,5)6/h7-10,14-15H,11-12H2,1-6H3,(H,22,26)(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,23,17,26,27,28,4,3,5,7,21,24,2,22,16,6,19,14,8,11,25,18,13,9,10,20,15,12/E:(4,5,6)/rA:28cCCCCCCCCNNCSNCOCCNCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s16;s18;d19;s19;s21;s22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.1603 |
Area: | 664.473 |
Solvation: | -3.45158 |
Coulombic: | -48.0637 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.555 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.18 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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