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Chemical ID: 5926910
Chemical ID:
5926910
Name [?]:
N-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-sec-butyl-4-(trifluoromethyl)benzamide
SMILES [?]:
CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C23H22ClF3N4O2S/c1-3-14(2)31(21(33)16-4-8-17(9-5-16)23(25,26)27)13-12-19(32)28-22-30-29-20(34-22)15-6-10-18(24)11-7-15/h4-11,14H,3,12-13H2,1-2H3,(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,4,2,26,30,17,21,27,29,18,20,7,6,3,16,25,28,19,8,14,23,11,31,22,32,33,34,10,13,12,5,9,24,15/E:(4,5)(6,7)(8,9)(10,11)(25,26,27)/rA:34cCCCCNCCCONCNNCSCCCCCCClCOCCCCCCCFFF/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s5;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22ClF3N4O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4752 |
Area: | 731.613 |
Solvation: | -4.81517 |
Coulombic: | -62.4149 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 510.96 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.44 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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