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Chemical ID: 3861008
Chemical ID:
3861008
Name [?]:
N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-2-(4-methylphenoxy)-N-(3-morpholinopropyl)acetamide
SMILES [?]:
Cc1ccc(cc1)OCC(=O)N(CCCN2CCOCC2)c3nc(cs3)c4cc(ccc4OC)OC
InChi [?]:
InChI=1/C27H33N3O5S/c1-20-5-7-21(8-6-20)35-18-26(31)30(12-4-11-29-13-15-34-16-14-29)27-28-24(19-36-27)23-17-22(32-2)9-10-25(23)33-3/h5-10,17,19H,4,11-16,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,34,14,3,7,4,6,30,31,15,13,17,21,18,20,28,9,25,2,5,29,27,24,32,10,22,23,16,12,11,35,33,19,8,26/E:(5,6)(7,8)(13,14)(15,16)/rA:36nCCCCCCCOCCONCCCNCCOCCCNCCSCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;d22;s23;d24;s22s25;s24;s27;d28;s29;d30;d27s31;s32;s33;s29;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10903 |
Area: | 775.424 |
Solvation: | -10.2766 |
Coulombic: | -54.617 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 511.634 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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