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Chemical ID: 5984190
Chemical ID:
5984190
Name [?]:
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-tert-butylbenzoyl)-pyrrolidine-2-carboxamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C24H25ClN4O2S/c1-24(2,3)17-11-9-15(10-12-17)22(31)29-13-5-8-19(29)20(30)26-23-28-27-21(32-23)16-6-4-7-18(25)14-16/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3,(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,3,4,28,15,27,29,16,7,9,6,10,14,31,8,26,5,30,17,18,24,11,21,2,32,20,23,22,13,19,12,25/E:(1,2,3)(9,10)(11,12)/rA:32cCCCCCCCCCCCONCCCCCONCNNCSCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25ClN4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.084 |
Area: | 705.082 |
Solvation: | -4.54306 |
Coulombic: | -44.757 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 469.0 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.54 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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