Chemical ID: 6004280

CC(CC(=O)NC(C)C(=O)Nc1nnc(s1)c2ccccc2)CC(C)(C)C
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

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Descriptor Annotations

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