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Chemical ID: 6135834
Chemical ID:
6135834
Name [?]:
N-ethyl-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)F)S1)CCCc3ccccc3
InChi [?]:
InChI=1/C22H24FN3O2S/c1-2-24-21(28)19-15-20(27)26(14-6-9-16-7-4-3-5-8-16)22(29-19)25-18-12-10-17(23)11-13-18/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,22,25,29,23,15,17,14,18,21,7,24,16,13,6,8,4,11,19,3,12,10,9,5,20/E:(4,5)(7,8)(10,11)(12,13)/rA:29cCCNCOCCCONCNCCCCCCFSCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s6s11;s10;s21;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24FN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3654 |
Area: | 633.174 |
Solvation: | -4.46395 |
Coulombic: | -47.1279 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.509 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.1 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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