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Chemical ID: 5395089
Chemical ID:
5395089
Name [?]:
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILES [?]:
Cc1nnc(s1)SCC(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F
InChi [?]:
InChI=1/C17H20F3N5OS2/c1-11-22-23-16(28-11)27-10-15(26)21-13-9-12(17(18,19)20)3-4-14(13)25-7-5-24(2)6-8-25/h3-4,9H,5-8,10H2,1-2H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,24,15,16,20,22,19,23,13,8,2,14,12,17,9,5,25,26,27,28,11,3,4,21,18,10,7,6/E:(5,6)(7,8)(18,19,20)/rA:28nCCNNCSSCCONCCCCCCNCCNCCCCFFF/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s20;s21;s18s22;s21;s14;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20F3N5OS2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6487 |
Area: | 623.114 |
Solvation: | -3.92914 |
Coulombic: | -53.7082 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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