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Chemical ID: 5983830
Chemical ID:
5983830
Name [?]:
N-[2-methyl-1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]butyl]-3-(trifluoromethyl)benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)C)NC(=O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C23H23F3N4O2S/c1-4-14(3)18(27-19(31)15-8-6-10-17(12-15)23(24,25)26)20(32)28-22-30-29-21(33-22)16-9-5-7-13(2)11-16/h5-12,14,18H,4H2,1-3H3,(H,27,31)(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,20,4,2,16,26,17,25,15,27,19,29,18,3,24,14,28,5,22,6,12,9,30,31,32,33,21,8,11,10,23,7,13/E:(24,25,26)/rA:33cCCCCCCONCNNCSCCCCCCCNCOCCCCCCCFFF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23F3N4O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.3052 |
Area: | 695.34 |
Solvation: | -4.07831 |
Coulombic: | -68.5952 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 476.516 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.46 |
LogP (Chemaxon): | 5.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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