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Chemical ID: 5984197
Chemical ID:
5984197
Name [?]:
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)-pyrrolidine-2-carboxamide
SMILES [?]:
CCCCCCc1ccc(cc1)C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C26H29ClN4O2S/c1-2-3-4-5-8-18-12-14-19(15-13-18)25(33)31-16-7-11-22(31)23(32)28-26-30-29-24(34-26)20-9-6-10-21(27)17-20/h6,9-10,12-15,17,22H,2-5,7-8,11,16H2,1H3,(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,30,17,6,29,31,18,8,12,9,11,16,33,7,10,28,32,19,20,26,13,23,34,22,25,24,15,21,14,27/E:(12,13)(14,15)/rA:34cCCCCCCCCCCCCCONCCCCCONCNNCSCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s15s18;s19;d20;s20;s22;d23;s24;d25;s23s26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29ClN4O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8446 |
Area: | 777.502 |
Solvation: | -4.59296 |
Coulombic: | -45.4859 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.053 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.9 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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