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Chemical ID: 6136302
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
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Experimental Annotations
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Descriptor Annotations
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