ChemDB: Chemical Search
Download
Chemical ID: 6025889
Chemical ID:
6025889
Name [?]:
N-[(4-fluorophenyl)methyl]-2-(isopropyl-(tert-butylcarbamoyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C22H30FN3O2S/c1-16(2)26(21(28)24-22(3,4)5)15-20(27)25(14-19-7-6-12-29-19)13-17-8-10-18(23)11-9-17/h6-12,16H,13-15H2,1-5H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,3,27,28,29,20,19,11,15,12,14,21,9,17,5,2,10,13,18,6,23,26,16,25,8,4,7,24,22/E:(1,2)(3,4,5)(8,9)(10,11)/rA:29nCCCNCCONCCCCCCCFCCCCCSCONCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s4;d23;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30FN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6197 |
Area: | 624.762 |
Solvation: | -3.9993 |
Coulombic: | -52.659 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 3.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|