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Chemical ID: 5940548
Chemical ID:
5940548
Name [?]:
N-[4-[2-(3-methoxyphenyl)aminothiazol-4-yl]phenyl]-3-methyl-butanamide
SMILES [?]:
CC(C)CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C21H23N3O2S/c1-14(2)11-20(25)22-16-9-7-15(8-10-16)19-13-27-21(24-19)23-17-5-4-6-18(12-17)26-3/h4-10,12-14H,11H2,1-3H3,(H,22,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,27,22,21,23,10,12,9,13,4,25,15,2,11,8,20,24,14,5,17,7,19,18,6,26,16/E:(1,2)(7,8)(9,10)/rA:27nCCCCCONCCCCCCCCSCNNCCCCCCOC/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;d14;s15;s16;s14d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3779 |
Area: | 618.207 |
Solvation: | -4.07728 |
Coulombic: | -45.7626 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.492 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.57 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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