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Chemical ID: 5939949
Chemical ID:
5939949
Name [?]:
4-butoxy-N-[4-(2-ethylaminothiazol-4-yl)phenyl]-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Nc2ccc(cc2)c3csc(n3)NCC
InChi [?]:
InChI=1/C22H25N3O2S/c1-3-5-14-27-19-12-8-17(9-13-19)21(26)24-18-10-6-16(7-11-18)20-15-28-22(25-20)23-4-2/h6-13,15H,3-5,14H2,1-2H3,(H,23,25)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,27,3,17,19,8,10,16,20,7,11,4,22,18,9,15,6,21,12,24,26,14,25,13,5,23/E:(6,7)(8,9)(10,11)(12,13)/rA:28nCCCCOCCCCCCCONCCCCCCCCSCNNCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;d21;s22;s23;s21d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8255 |
Area: | 664.718 |
Solvation: | -3.79248 |
Coulombic: | -48.448 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 395.519 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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