ChemDB: Chemical Search
Download
Chemical ID: 5940339
Chemical ID:
5940339
Name [?]:
N-[4-(2-allylaminothiazol-4-yl)phenyl]-4-ethyl-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)Nc2ccc(cc2)c3csc(n3)NCC=C
InChi [?]:
InChI=1/C21H21N3OS/c1-3-13-22-21-24-19(14-26-21)16-9-11-18(12-10-16)23-20(25)17-7-5-15(4-2)6-8-17/h3,5-12,14H,1,4,13H2,2H3,(H,22,24)(H,23,25)
InChi Info:
AuxInfo=1/1/N:26,1,25,2,4,8,5,7,14,16,13,17,24,19,3,15,6,12,18,9,21,23,11,22,10,20/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCCCCCCCCONCCCCCCCCSCNNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s19;s20;s18d21;s21;s23;s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8821 |
Area: | 619.281 |
Solvation: | -2.59994 |
Coulombic: | -43.0427 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 363.477 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.62 |
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 |
---|