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Chemical ID: 5983969
Chemical ID:
5983969
Name [?]:
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-4-(trifluoromethyl)benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C23H23F3N4O3S/c1-4-13(2)18(27-19(31)14-5-9-16(10-6-14)23(24,25)26)20(32)28-22-30-29-21(34-22)15-7-11-17(33-3)12-8-15/h5-13,18H,4H2,1-3H3,(H,27,31)(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,4,21,2,26,30,15,19,27,29,16,18,3,25,14,28,17,5,23,6,12,9,31,32,33,34,22,8,11,10,24,7,20,13/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)/rA:34cCCCCCCONCNNCSCCCCCCOCNCOCCCCCCCFFF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s20;s5;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23F3N4O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.2783 |
Area: | 708.814 |
Solvation: | -5.44209 |
Coulombic: | -75.025 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 492.515 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.94 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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