ChemDB: Chemical Search
Download
Chemical ID: 6136331
Chemical ID:
6136331
Name [?]:
N-ethyl-3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2cccc(c2)C(F)(F)F)S1)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H22F3N3O3S/c1-3-26-20(30)18-12-19(29)28(13-14-7-9-17(31-2)10-8-14)21(32-18)27-16-6-4-5-15(11-16)22(23,24)25/h4-11,18H,3,12-13H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,32,2,15,16,14,26,30,27,29,18,7,24,25,17,13,28,6,8,4,11,19,20,21,22,3,12,10,9,5,31,23/E:(7,8)(9,10)(23,24,25)/rA:32cCCNCOCCCONCNCCCCCCCFFFSCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s6s11;s10;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22F3N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5307 |
Area: | 643.167 |
Solvation: | -5.54844 |
Coulombic: | -68.2085 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 465.49 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.27 |
LogP (Chemaxon): | 4.46 |
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 |
---|