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Chemical ID: 5366761
Chemical ID:
5366761
Name [?]:
N-[4-(4-allylpiperazin-1-yl)phenyl]-2-(4-tert-butylthiazol-2-yl)sulfanyl-acetamide
SMILES [?]:
CC(C)(C)c1csc(n1)SCC(=O)Nc2ccc(cc2)N3CCN(CC3)CC=C
InChi [?]:
InChI=1/C22H30N4OS2/c1-5-10-25-11-13-26(14-12-25)18-8-6-17(7-9-18)23-20(27)16-29-21-24-19(15-28-21)22(2,3)4/h5-9,15H,1,10-14,16H2,2-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:29,1,3,4,28,16,20,17,19,27,23,25,22,26,6,11,15,18,5,12,8,2,14,9,24,21,13,7,10/E:(2,3,4)(6,7)(8,9)(11,12)(13,14)/rA:29nCCCCCCSCNSCCONCCCCCCNCCNCCCCC/rB:s1;s2;s2;s2;d5;s6;s7;s5d8;s8;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;s24;s21s25;s24;s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N4OS2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1576 |
Area: | 686.946 |
Solvation: | -4.016 |
Coulombic: | -38.7882 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.632 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.21 |
LogP (Chemaxon): | 5.55 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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