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Chemical ID: 6004695
Chemical ID:
6004695
Name [?]:
3-methyl-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-2-(tert-butylcarbamoylamino)butanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)NC(C)(C)C
InChi [?]:
InChI=1/C19H27N5O2S/c1-11(2)14(20-17(26)22-19(4,5)6)15(25)21-18-24-23-16(27-18)13-9-7-12(3)8-10-13/h7-11,14H,1-6H3,(H2,20,22,26)(H,21,24,25)
InChi Info:
AuxInfo=1/1/N:18,19,1,25,26,27,3,7,4,6,17,2,5,16,14,8,21,11,24,20,13,23,9,10,15,22,12/E:(1,2)(4,5,6)(7,8)(9,10)/rA:27cCCCCCCCCNNCSNCOCCCCNCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N5O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.474 |
Area: | 622.301 |
Solvation: | -3.08348 |
Coulombic: | -62.0092 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.516 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.19 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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