ChemDB: Chemical Search
Download
Chemical ID: 3928789
Chemical ID:
3928789
Name [?]:
N-butyl-N-[5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenoxy-acetamide
SMILES [?]:
CCCCN(c1nnc(s1)c2cc(cc(c2)OC)OC)C(=O)COc3ccccc3
InChi [?]:
InChI=1/C22H25N3O4S/c1-4-5-11-25(20(26)15-29-17-9-7-6-8-10-17)22-24-23-21(30-22)16-12-18(27-2)14-19(13-16)28-3/h6-10,12-14H,4-5,11,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,20,2,3,28,27,29,26,30,4,16,12,14,23,11,25,15,13,21,9,6,8,7,5,22,17,19,24,10/E:(2,3)(7,8)(9,10)(12,13)(18,19)(27,28)/rA:30nCCCCNCNNCSCCCCCCOCOCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s13;s19;s5;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1845 |
Area: | 677.303 |
Solvation: | -6.74802 |
Coulombic: | -43.9851 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 427.518 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.18 |
LogP (Chemaxon): | 3.56 |
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 |
---|