Chemical ID: 6026269

CCCCNC(=O)N(CC=C)CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2
Chemical ID:
6026269
Name [?]:
2-(allyl-(butylcarbamoyl)amino)-N-[(4-fluorophenyl)methyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCNC(=O)N(CC=C)CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2
InChi [?]:
InChI=1/C22H28FN3O2S/c1-3-5-12-24-22(28)25(13-4-2)17-21(27)26(16-20-7-6-14-29-20)15-18-8-10-19(23)11-9-18/h4,6-11,14H,2-3,5,12-13,15-17H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,11,2,10,3,27,26,18,22,19,21,4,9,28,16,24,12,17,20,25,13,6,23,5,8,15,14,7,29/E:(8,9)(10,11)/rA:29nCCCCNCONCCCCCONCCCCCCCFCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s8;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28FN3O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.169
Area:664.393
Solvation:-4.44086
Coulombic:-54.3158
Bond Count [?]
All:30
Single:22
Double:8
Rotors:14
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:417.541
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.41
LogP (Chemaxon):3.66

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