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Chemical ID: 5983744
Chemical ID:
5983744
Name [?]:
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-3-fluoro-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)Br)NC(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C21H20BrFN4O2S/c1-3-12(2)17(24-18(28)14-5-4-6-16(23)11-14)19(29)25-21-27-26-20(30-21)13-7-9-15(22)10-8-13/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,2,26,25,27,15,19,16,18,29,3,14,24,17,28,5,22,6,12,9,20,30,21,8,11,10,23,7,13/E:(7,8)(9,10)/rA:30cCCCCCCONCNNCSCCCCCCBrNCOCCCCCCF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrFN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.6699 |
Area: | 672.948 |
Solvation: | -4.15375 |
Coulombic: | -53.2969 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 491.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.06 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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