ChemDB: Chemical Search
Download
Chemical ID: 5549100
Chemical ID:
5549100
Name [?]:
N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NC2CCCCC2)COc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H28N4O3S/c1-3-24-18(13-27-17-11-9-16(26-2)10-12-17)22-23-20(24)28-14-19(25)21-15-7-5-4-6-8-15/h9-12,15H,3-8,13-14H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,28,2,16,15,17,14,18,23,25,22,26,19,9,13,24,21,4,10,7,12,5,6,3,11,27,20,8/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCNCNNCSCCONCCCCCCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s4;s19;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0675 |
Area: | 652.871 |
Solvation: | -5.25427 |
Coulombic: | -47.665 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 404.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.81 |
LogP (Chemaxon): | 2.31 |
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 |
---|