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Chemical ID: 7074046
Chemical ID:
7074046
Name [?]:
4-[3-[(3,5-dimethyl-1-piperidyl)sulfonyl]phenyl]-N-[(4-methoxyphenyl)methyleneamino]thiazol-2-amine
SMILES [?]:
CC1CC(CN(C1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4ccc(cc4)OC)C
InChi [?]:
InChI=1/C24H28N4O3S2/c1-17-11-18(2)15-28(14-17)33(29,30)22-6-4-5-20(12-22)23-16-32-24(26-23)27-25-13-19-7-9-21(31-3)10-8-19/h4-10,12-13,16-18H,11,14-15H2,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,33,32,13,14,12,26,30,27,29,3,16,24,7,5,18,2,4,25,15,28,11,17,20,23,21,22,6,9,10,31,19,8/E:(1,2)(7,8)(9,10)(14,15)(17,18)(29,30)/CRV:33.6/rA:33cCCCCCNCSOOCCCCCCCCSCNNNCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;s18;s19;s17d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s28;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O3S2 |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.5402 |
Area: | 722.887 |
Solvation: | -4.53202 |
Coulombic: | -32.5622 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 484.636 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.64 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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