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Chemical ID: 5984033
Chemical ID:
5984033
Name [?]:
3-bromo-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C22H23BrN4O3S/c1-4-13(2)18(24-19(28)14-7-5-9-16(23)11-14)20(29)25-22-27-26-21(31-22)15-8-6-10-17(12-15)30-3/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,21,2,27,16,26,15,28,17,30,19,3,25,14,29,18,5,23,6,12,9,31,22,8,11,10,24,7,20,13/rA:31cCCCCCCONCNNCSCCCCCCOCNCOCCCCCCBr/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s20;s5;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23BrN4O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.7439 |
Area: | 696.315 |
Solvation: | -4.66396 |
Coulombic: | -56.6455 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 503.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.81 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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