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Chemical ID: 5960910
Chemical ID:
5960910
Name [?]:
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(3-fluorophenyl)-methanone
SMILES [?]:
c1cc(cc(c1)F)C(=O)N2CCN(CC2)c3nc(ns3)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H18ClFN4OS/c21-16-6-4-14(5-7-16)12-18-23-20(28-24-18)26-10-8-25(9-11-26)19(27)15-2-1-3-17(22)13-15/h1-7,13H,8-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,23,27,24,26,11,15,12,14,21,4,22,3,25,5,18,8,16,28,7,17,19,10,13,9,20/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCFCONCCNCCCNCNSCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s17;d18;s16s19;s18;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClFN4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7195 |
Area: | 617.245 |
Solvation: | -3.71158 |
Coulombic: | -39.6777 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.9 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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