Chemical ID: 5462766

CCCCOc1ccccc1C(=O)Nc2ncc(s2)Cc3ccc(cc3)C(C)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue