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Chemical ID: 6850470
Chemical ID:
6850470
Name [?]:
4-(2,3-dimethylphenoxy)-N-(4-phenylthiazol-2-yl)-butanamide
SMILES [?]:
Cc1cccc(c1C)OCCCC(=O)Nc2nc(cs2)c3ccccc3
InChi [?]:
InChI=1/C21H22N2O2S/c1-15-8-6-11-19(16(15)2)25-13-7-12-20(24)23-21-22-18(14-26-21)17-9-4-3-5-10-17/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,8,24,23,25,4,11,3,22,26,5,12,10,19,2,7,21,18,6,13,16,17,15,14,9,20/E:(4,5)(9,10)/rA:26nCCCCCCCCOCCCCONCNCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2S |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0165 |
Area: | 608.848 |
Solvation: | -4.20468 |
Coulombic: | -34.6669 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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