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Chemical ID: 5437939
Chemical ID:
5437939
Name [?]:
N-[5-[(2-fluorophenyl)methyl]thiazol-2-yl]-4-hexoxy-benzamide
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3ccccc3F
InChi [?]:
InChI=1/C23H25FN2O2S/c1-2-3-4-7-14-28-19-12-10-17(11-13-19)22(27)26-23-25-16-20(29-23)15-18-8-5-6-9-21(18)24/h5-6,8-13,16H,2-4,7,14-15H2,1H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,25,26,5,24,27,10,12,9,13,6,22,19,11,23,8,20,28,14,17,29,18,16,15,7,21/E:(10,11)(12,13)/rA:29nCCCCCCOCCCCCCCONCNCCSCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;d17;s18;d19;s17s20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25FN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.122 |
Area: | 680.148 |
Solvation: | -4.88167 |
Coulombic: | -40.002 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.51 |
LogP (Chemaxon): | 5.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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