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Chemical ID: 6004532
Chemical ID:
6004532
Name [?]:
3,5,5-trimethyl-N-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoylmethyl]hexanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)NC(=O)CNC(=O)CC(C)CC(C)(C)C
InChi [?]:
InChI=1/C20H28N4O2S/c1-13-6-8-15(9-7-13)18-23-24-19(27-18)22-17(26)12-21-16(25)10-14(2)11-20(3,4)5/h6-9,14H,10-12H2,1-5H3,(H,21,25)(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,22,25,26,27,3,7,4,6,20,23,16,2,21,5,18,14,8,11,24,17,13,9,10,19,15,12/E:(3,4,5)(6,7)(8,9)/rA:27cCCCCCCCCNNCSNCOCNCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;d18;s18;s20;s21;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6258 |
Area: | 647.891 |
Solvation: | -3.57146 |
Coulombic: | -47.4512 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.528 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.65 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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