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Chemical ID: 5992808
Chemical ID:
5992808
Name [?]:
N-[1-[(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-butyl]-4-bromo-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3)NC(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H21BrN4O4S/c1-3-12(2)18(24-19(28)13-4-7-15(23)8-5-13)20(29)25-22-27-26-21(32-22)14-6-9-16-17(10-14)31-11-30-16/h4-10,12,18H,3,11H2,1-2H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,2,27,31,15,28,30,16,19,21,3,26,14,29,17,18,5,24,6,12,9,32,23,8,11,10,25,7,22,20,13/E:(4,5)(7,8)/rA:32cCCCCCCONCNNCSCCCCCCOCONCOCCCCCCBr/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s5;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrN4O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.6749 |
Area: | 704.053 |
Solvation: | -4.9264 |
Coulombic: | -65.123 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 517.397 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.66 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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