Chemical ID: 5940872

CC(C)CNC(=O)c1csc(n1)CN(CC(C)C)C(=O)c2ccc(c(c2)Cl)Cl
Chemical ID:
5940872
Name [?]:
2-[[(3,4-dichlorobenzoyl)-isobutyl-amino]methyl]-N-isobutyl-thiazole-4-carboxamide
SMILES [?]:
CC(C)CNC(=O)c1csc(n1)CN(CC(C)C)C(=O)c2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C20H25Cl2N3O2S/c1-12(2)8-23-19(26)17-11-28-18(24-17)10-25(9-13(3)4)20(27)14-5-6-15(21)16(22)7-14/h5-7,11-13H,8-10H2,1-4H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,17,18,22,23,26,4,15,13,9,2,16,21,24,25,8,11,6,19,28,27,5,12,14,7,20,10/E:(1,2)(3,4)/rA:28nCCCCNCOCCSCNCNCCCCCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;s16;s14;d19;s19;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H25Cl2N3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.6759
Area:651.141
Solvation:-2.60262
Coulombic:-48.3162
Bond Count [?]
All:29
Single:22
Double:7
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:442.403
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.61
LogP (Chemaxon):4.34

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Descriptor Annotations

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