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Chemical ID: 6033277
Chemical ID:
6033277
Name [?]:
4-chloro-N-isopropyl-N-[[4-(phenethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)NCCc2ccccc2)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C25H27ClN4O3S/c1-17(2)30(24(33)19-8-10-20(26)11-9-19)15-23(32)29-25-28-21(16-34-25)14-22(31)27-13-12-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)(H,28,29,32)
InChi Info:
AuxInfo=1/1/N:1,3,23,22,24,21,25,29,33,30,32,19,18,14,5,12,2,20,28,31,11,15,6,26,9,34,17,10,8,4,16,7,27,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:34nCCCNCCONCNCCSCCONCCCCCCCCCOCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s4;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27ClN4O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0827 |
Area: | 749.039 |
Solvation: | -5.64327 |
Coulombic: | -64.3178 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 499.026 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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