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Chemical ID: 6030078
Chemical ID:
6030078
Name [?]:
2,4-dichloro-N-[[4-(cyclohexylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isobutyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)NC2CCCCC2)C(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C24H30Cl2N4O3S/c1-15(2)12-30(23(33)19-9-8-16(25)10-20(19)26)13-22(32)29-24-28-18(14-34-24)11-21(31)27-17-6-4-3-5-7-17/h8-10,14-15,17H,3-7,11-13H2,1-2H3,(H,27,31)(H,28,29,32)
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,20,24,29,28,31,15,4,6,13,2,30,19,12,27,32,16,7,25,10,34,33,18,11,9,5,17,8,26,14/E:(1,2)(4,5)(6,7)/rA:34nCCCCNCCONCNCCSCCONCCCCCCCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s16;s18;s19;s20;s21;s22;s19s23;s5;d25;s25;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30Cl2N4O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3443 |
Area: | 762.235 |
Solvation: | -5.71158 |
Coulombic: | -62.664 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 525.492 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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