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Chemical ID: 5404727
Chemical ID:
5404727
Name [?]:
N-[5-chloro-2-(4-ethylpiperazin-1-yl)-phenyl]-2-(4-tert-butylthiazol-2-yl)sulfanyl-acetamide
SMILES [?]:
CCN1CCN(CC1)c2ccc(cc2NC(=O)CSc3nc(cs3)C(C)(C)C)Cl
InChi [?]:
InChI=1/C21H29ClN4OS2/c1-5-25-8-10-26(11-9-25)17-7-6-15(22)12-16(17)23-19(27)14-29-20-24-18(13-28-20)21(2,3)4/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,26,27,28,2,11,10,4,8,5,7,13,23,18,12,14,9,22,16,20,25,29,15,21,3,6,17,24,19/E:(2,3,4)(8,9)(10,11)/rA:29nCCNCCNCCCCCCCCNCOCSCNCCSCCCCCl/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;d10;s11;d12;d9s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;s20s23;s22;s25;s25;s25;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29ClN4OS2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0434 |
Area: | 696.626 |
Solvation: | -3.37229 |
Coulombic: | -38.4813 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.066 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.64 |
LogP (Chemaxon): | 5.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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