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Chemical ID: 4162181
Chemical ID:
4162181
Name [?]:
N-[4-(4-chlorophenyl)thiazol-2-yl]-4-(4-methoxyphenoxy)-butanamide
SMILES [?]:
COc1ccc(cc1)OCCCC(=O)Nc2nc(cs2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H19ClN2O3S/c1-25-16-8-10-17(11-9-16)26-12-2-3-19(24)23-20-22-18(13-27-20)14-4-6-15(21)7-5-14/h4-11,13H,2-3,12H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,11,12,22,26,23,25,4,8,5,7,10,19,21,24,3,6,18,13,16,27,17,15,14,2,9,20/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCOCCCCCCOCCCCONCNCCSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.648 |
Area: | 646.46 |
Solvation: | -5.5135 |
Coulombic: | -41.0323 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.895 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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