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Chemical ID: 5983691
Chemical ID:
5983691
Name [?]:
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)-pyrrolidine-2-carboxamide
SMILES [?]:
CCCCCCc1ccc(cc1)C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H29ClN4O2S/c1-2-3-4-5-7-18-9-11-20(12-10-18)25(33)31-17-6-8-22(31)23(32)28-26-30-29-24(34-26)19-13-15-21(27)16-14-19/h9-16,22H,2-8,17H2,1H3,(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,17,6,18,8,12,9,11,29,33,30,32,16,7,28,10,31,19,20,26,13,23,34,22,25,24,15,21,14,27/E:(9,10)(11,12)(13,14)(15,16)/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;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29ClN4O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8863 |
Area: | 778.356 |
Solvation: | -4.57257 |
Coulombic: | -45.5442 |
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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