Chemical ID: 5395089

Cc1nnc(s1)SCC(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F
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

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Descriptor Annotations

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