Chemical ID: 6851717

CCCCOc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccc(cc3)CC
Chemical ID:
6851717
Name [?]:
3-(4-butoxyphenyl)-2-cyano-N-[4-(4-ethylphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCCCOc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccc(cc3)CC
InChi [?]:
InChI=1/C25H25N3O2S/c1-3-5-14-30-22-12-8-19(9-13-22)15-21(16-26)24(29)28-25-27-23(17-31-25)20-10-6-18(4-2)7-11-20/h6-13,15,17H,3-5,14H2,1-2H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,30,3,26,28,8,10,25,29,7,11,4,12,14,22,27,9,24,13,6,21,16,19,15,20,18,17,5,23/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCOCCCCCCCCCNCONCNCCSCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;t14;s13;d16;s16;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3O2S
All Atoms:56
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:14.0926
Area:717.078
Solvation:-3.8344
Coulombic:-40.6469
Bond Count [?]
All:33
Single:22
Double:10
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:431.551
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.92
LogP (Chemaxon):6.7

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