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Chemical ID: 5462766
Chemical ID:
5462766
Name [?]:
2-butoxy-N-[5-[(4-isopropylphenyl)methyl]thiazol-2-yl]-benzamide
SMILES [?]:
CCCCOc1ccccc1C(=O)Nc2ncc(s2)Cc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C24H28N2O2S/c1-4-5-14-28-22-9-7-6-8-21(22)23(27)26-24-25-16-20(29-24)15-18-10-12-19(13-11-18)17(2)3/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,28,29,2,3,9,8,10,7,22,26,23,25,4,20,17,27,21,24,18,11,6,12,15,16,14,13,5,19/E:(2,3)(10,11)(12,13)/rA:29nCCCCOCCCCCCCONCNCCSCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;d24;d21s25;s24;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0962 |
Area: | 680.603 |
Solvation: | -4.91889 |
Coulombic: | -35.5964 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.61 |
LogP (Chemaxon): | 6.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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