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Chemical ID: 5992609
Chemical ID:
5992609
Name [?]:
N'-[5-(4-dimethylaminophenyl)-1,3,4-thiadiazol-2-yl]-N,N-dipyrrolidin-5-yl-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
CN(C)c1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)Nc4ccc(cc4)C(F)(F)F
InChi [?]:
InChI=1/C23H23F3N6O2S/c1-31(2)17-11-5-14(6-12-17)20-29-30-21(35-20)28-19(33)18-4-3-13-32(18)22(34)27-16-9-7-15(8-10-16)23(24,25)26/h5-12,18H,3-4,13H2,1-2H3,(H,27,34)(H,28,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,20,19,6,8,28,30,27,31,5,9,21,7,29,26,4,18,16,10,13,23,32,33,34,35,25,15,11,12,2,22,17,24,14/E:(1,2)(5,6)(7,8)(9,10)(11,12)(24,25,26)/rA:35cCNCCCCCCCCNNCSNCOCCCCNCONCCCCCCCFFF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s13;s15;d16;s16;s18;s19;s20;s18s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23F3N6O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.353 |
Area: | 725.004 |
Solvation: | -5.77213 |
Coulombic: | -79.7864 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 504.529 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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