Chemical ID: 6027062

CCNC(=O)N(CC(C)C)CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C
Chemical ID:
6027062
Name [?]:
N-benzyl-2-(ethylcarbamoyl-isobutyl-amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCNC(=O)N(CC(C)C)CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C
InChi [?]:
InChI=1/C22H31N3O2S/c1-5-23-22(27)25(13-17(2)3)16-21(26)24(14-19-9-7-6-8-10-19)15-20-18(4)11-12-28-20/h6-12,17H,5,13-16H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,9,10,28,2,19,18,20,17,21,25,26,7,15,22,11,8,24,16,23,12,4,3,14,6,13,5,27/E:(2,3)(7,8)(9,10)/rA:28nCCNCONCCCCCCONCCCCCCCCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;d23;s24;d25;s23s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31N3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.041
Area:626.95
Solvation:-3.63271
Coulombic:-49.4226
Bond Count [?]
All:29
Single:22
Double:7
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:401.567
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.93
LogP (Chemaxon):3.6

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