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Chemical ID: 5938552
Chemical ID:
5938552
Name [?]:
4-ethyl-N-[3-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)Nc2cccc(c2)c3csc(n3)N4CCCC4
InChi [?]:
InChI=1/C22H23N3OS/c1-2-16-8-10-17(11-9-16)21(26)23-19-7-5-6-18(14-19)20-15-27-22(24-20)25-12-3-4-13-25/h5-11,14-15H,2-4,12-13H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,25,26,14,15,13,4,8,5,7,24,27,17,19,3,6,16,12,18,9,21,11,22,23,10,20/E:(3,4)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCCONCCCCCCCCSCNNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;s19;s20;s18d21;s21;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4851 |
Area: | 613.79 |
Solvation: | -2.85965 |
Coulombic: | -36.3001 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.504 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.44 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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