Chemical ID: 6136302

CNC(=O)C1CC(=O)N(C(=Nc2cccc(c2)C(F)(F)F)S1)CCc3ccccc3
Chemical ID:
6136302
Name [?]:
N-methyl-4-oxo-3-phenethyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CNC(=O)C1CC(=O)N(C(=Nc2cccc(c2)C(F)(F)F)S1)CCc3ccccc3
InChi [?]:
InChI=1/C21H20F3N3O2S/c1-25-19(29)17-13-18(28)27(11-10-14-6-3-2-4-7-14)20(30-17)26-16-9-5-8-15(12-16)21(22,23)24/h2-9,12,17H,10-11,13H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,14,26,30,15,13,24,23,17,6,25,16,12,5,7,3,10,18,19,20,21,2,11,9,8,4,22/E:(3,4)(6,7)(22,23,24)/rA:30cCNCOCCCONCNCCCCCCCFFFSCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s5s10;s9;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20F3N3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.6471
Area:596.383
Solvation:-4.2625
Coulombic:-61.9629
Bond Count [?]
All:32
Single:23
Double:9
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:435.464
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.09
LogP (Chemaxon):4.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue