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Chemical ID: 5940872
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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