Chemical ID: 6026274

CC(C)(C)NC(=O)N(CC=C)CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2
Chemical ID:
6026274
Name [?]:
2-(allyl-(tert-butylcarbamoyl)amino)-N-[(4-fluorophenyl)methyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CC(C)(C)NC(=O)N(CC=C)CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2
InChi [?]:
InChI=1/C22H28FN3O2S/c1-5-12-25(21(28)24-22(2,3)4)16-20(27)26(15-19-7-6-13-29-19)14-17-8-10-18(23)11-9-17/h5-11,13H,1,12,14-16H2,2-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:11,1,3,4,10,27,26,18,22,19,21,9,28,16,24,12,17,20,25,13,6,2,23,5,8,15,14,7,29/E:(2,3,4)(8,9)(10,11)/rA:29nCCCCNCONCCCCCONCCCCCCCFCCCCCS/rB:s1;s2;s2;s2;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:11.7059
Area:641.258
Solvation:-4.32553
Coulombic:-53.8558
Bond Count [?]
All:30
Single:22
Double:8
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:417.541
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.36
LogP (Chemaxon):3.29

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