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Chemical ID: 4387113
Chemical ID:
4387113
Name [?]:
2-(4-isopropyl-3-methyl-phenoxy)-N-(4-phenylthiazol-2-yl)-acetamide
SMILES [?]:
Cc1cc(ccc1C(C)C)OCC(=O)Nc2nc(cs2)c3ccccc3
InChi [?]:
InChI=1/C21H22N2O2S/c1-14(2)18-10-9-17(11-15(18)3)25-12-20(24)23-21-22-19(13-26-21)16-7-5-4-6-8-16/h4-11,13-14H,12H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:9,10,1,24,23,25,22,26,5,6,3,12,19,8,2,21,4,7,18,13,16,17,15,14,11,20/E:(1,2)(5,6)(7,8)/rA:26nCCCCCCCCCCOCCONCNCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s8;s4;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6342 |
Area: | 605.55 |
Solvation: | -4.50455 |
Coulombic: | -35.7931 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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