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Chemical ID: 7074189
Chemical ID:
7074189
Name [?]:
N-[(2-fluorophenyl)methyleneamino]-4-[3-[(4-methyl-1-piperidyl)sulfonyl]phenyl]-thiazol-2-amine
SMILES [?]:
CC1CCN(CC1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4ccccc4F
InChi [?]:
InChI=1/C22H23FN4O2S2/c1-16-9-11-27(12-10-16)31(28,29)19-7-4-6-17(13-19)21-15-30-22(25-21)26-24-14-18-5-2-3-8-20(18)23/h2-8,13-16H,9-12H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,28,13,26,14,12,29,3,7,4,6,16,24,18,2,15,25,11,30,17,20,31,23,21,22,5,9,10,19,8/E:(9,10)(11,12)(28,29)/CRV:31.6/rA:31nCCCCNCCSOOCCCCCCCCSCNNNCCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;s18;s19;s17d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN4O2S2 |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.992 |
Area: | 674.923 |
Solvation: | -4.88109 |
Coulombic: | -28.0751 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.8 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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