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Chemical ID: 4153833
Chemical ID:
4153833
Name [?]:
N-[4-(4-ethoxyphenyl)thiazol-2-yl]-4-(4-tert-butylphenoxy)-butanamide
SMILES [?]:
CCOc1ccc(cc1)c2csc(n2)NC(=O)CCCOc3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C25H30N2O3S/c1-5-29-20-12-8-18(9-13-20)22-17-31-24(26-22)27-23(28)7-6-16-30-21-14-10-19(11-15-21)25(2,3)4/h8-15,17H,5-7,16H2,1-4H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,29,30,31,2,19,18,6,8,24,26,5,9,23,27,20,11,7,25,4,22,10,16,13,28,14,15,17,3,21,12/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/rA:31nCCOCCCCCCCCSCNNCOCCCOCCCCCCCCCC/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;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5085 |
Area: | 719.156 |
Solvation: | -5.47036 |
Coulombic: | -41.9742 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.583 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.18 |
LogP (Chemaxon): | 6.37 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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