Chemical ID: 6003228

CCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2nc(cs2)C
Chemical ID:
6003228
Name [?]:
4-butyl-N-isopentyl-N-[(4-methylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2nc(cs2)C
InChi [?]:
InChI=1/C22H31N3O2S/c1-5-6-7-18-8-10-19(11-9-18)21(27)25(13-12-16(2)3)14-20(26)24-22-23-17(4)15-28-22/h8-11,15-16H,5-7,12-14H2,1-4H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,17,18,28,2,3,4,6,10,7,9,15,14,19,26,16,25,5,8,20,11,23,24,22,13,21,12,27/E:(2,3)(8,9)(10,11)/rA:28nCCCCCCCCCCCONCCCCCCCONCNCCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s16;s13;s19;d20;s20;s22;d23;s24;d25;s23s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31N3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.0271
Area:669.882
Solvation:-3.71998
Coulombic:-44.7182
Bond Count [?]
All:29
Single:22
Double:7
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:401.567
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.33
LogP (Chemaxon):4.9

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