Chemical ID: 5404727

CCN1CCN(CC1)c2ccc(cc2NC(=O)CSc3nc(cs3)C(C)(C)C)Cl
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

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Descriptor Annotations

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