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Chemical ID: 5427084
Chemical ID:
5427084
Name [?]:
4-hexoxy-N-[5-[(4-isopropylphenyl)methyl]thiazol-2-yl]-benzamide
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C26H32N2O2S/c1-4-5-6-7-16-30-23-14-12-22(13-15-23)25(29)28-26-27-18-24(31-26)17-20-8-10-21(11-9-20)19(2)3/h8-15,18-19H,4-7,16-17H2,1-3H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,30,31,2,3,4,5,24,28,25,27,10,12,9,13,6,22,19,29,23,26,11,8,20,14,17,18,16,15,7,21/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:31nCCCCCCOCCCCCCCONCNCCSCCCCCCCCCC/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;s26;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5418 |
Area: | 745.048 |
Solvation: | -4.08437 |
Coulombic: | -37.2008 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 436.611 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.75 |
LogP (Chemaxon): | 6.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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