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Chemical ID: 4158033
Chemical ID:
4158033
Name [?]:
4-(2,5-dimethylphenoxy)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]-butanamide
SMILES [?]:
CCOc1ccc(cc1)c2csc(n2)NC(=O)CCCOc3cc(ccc3C)C
InChi [?]:
InChI=1/C23H26N2O3S/c1-4-27-19-11-9-18(10-12-19)20-15-29-23(24-20)25-22(26)6-5-13-28-21-14-16(2)7-8-17(21)3/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,29,28,2,19,18,25,26,6,8,5,9,20,23,11,24,27,7,4,10,22,16,13,14,15,17,3,21,12/E:(9,10)(11,12)/rA:29nCCOCCCCCCCCSCNNCOCCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5957 |
Area: | 680.895 |
Solvation: | -5.42668 |
Coulombic: | -41.0547 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.03 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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