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Chemical ID: 6032766
Chemical ID:
6032766
Name [?]:
2-chloro-N-isobutyl-N-[[4-(4-pyridylmethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)NCc2ccncc2)C(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C24H26ClN5O3S/c1-16(2)13-30(23(33)19-5-3-4-6-20(19)25)14-22(32)29-24-28-18(15-34-24)11-21(31)27-12-17-7-9-26-10-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,27,31)(H,28,29,32)
InChi Info:
AuxInfo=1/1/N:1,3,30,31,29,32,21,25,22,24,15,19,4,6,13,2,20,12,28,33,16,7,26,10,34,23,18,11,9,5,17,8,27,14/E:(1,2)(7,8)(9,10)/rA:34nCCCCNCCONCNCCSCCONCCCCNCCCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s5;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26ClN5O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.998 |
Area: | 745.278 |
Solvation: | -6.63389 |
Coulombic: | -66.628 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 500.014 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.58 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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