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Chemical ID: 5706416
Chemical ID:
5706416
Name [?]:
4-(4-tert-butylphenoxy)-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)butanamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCCCC(=O)Nc2nc3c(s2)CCCC3
InChi [?]:
InChI=1/C21H28N2O2S/c1-21(2,3)15-10-12-16(13-11-15)25-14-6-9-19(24)23-20-22-17-7-4-5-8-18(17)26-20/h10-13H,4-9,14H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,25,24,13,26,23,14,6,10,7,9,12,5,8,20,21,15,18,2,19,17,16,11,22/E:(1,2,3)(10,11)(12,13)/rA:26nCCCCCCCCCCOCCCCONCNCCSCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1138 |
Area: | 618.322 |
Solvation: | -4.34425 |
Coulombic: | -33.1669 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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