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Chemical ID: 6004280
Chemical ID:
6004280
Name [?]:
3,5,5-trimethyl-N-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]hexanamide
SMILES [?]:
CC(CC(=O)NC(C)C(=O)Nc1nnc(s1)c2ccccc2)CC(C)(C)C
InChi [?]:
InChI=1/C20H28N4O2S/c1-13(12-20(3,4)5)11-16(25)21-14(2)17(26)22-19-24-23-18(27-19)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3,(H,21,25)(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,25,26,27,20,19,21,18,22,3,23,2,7,17,4,9,15,12,24,6,11,14,13,5,10,16/E:(3,4,5)(7,8)(9,10)/rA:27cCCCCONCCCONCNNCSCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s7;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s2;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.5724 |
Area: | 640.69 |
Solvation: | -3.44489 |
Coulombic: | -48.2762 |
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: | 5.74 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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