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Chemical ID: 5926489
Chemical ID:
5926489
Name [?]:
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(isobutyl-(3-phenylpropanoyl)amino)-propanamide
SMILES [?]:
CC(C)CN(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Br)C(=O)CCc3ccccc3
InChi [?]:
InChI=1/C24H27BrN4O2S/c1-17(2)16-29(22(31)13-8-18-6-4-3-5-7-18)15-14-21(30)26-24-28-27-23(32-24)19-9-11-20(25)12-10-19/h3-7,9-12,17H,8,13-16H2,1-2H3,(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,3,30,29,31,28,32,26,17,21,18,20,25,7,6,4,2,27,16,19,8,23,14,11,22,10,13,12,5,9,24,15/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:32nCCCCNCCCONCNNCSCCCCCCBrCOCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s5;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27BrN4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5826 |
Area: | 749.92 |
Solvation: | -4.16538 |
Coulombic: | -42.8556 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.51 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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