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Chemical ID: 5938545
Chemical ID:
5938545
Name [?]:
2-chloro-2-phenyl-N-[3-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]-acetamide
SMILES [?]:
c1ccc(cc1)C(C(=O)Nc2cccc(c2)c3csc(n3)N4CCCC4)Cl
InChi [?]:
InChI=1/C21H20ClN3OS/c22-19(15-7-2-1-3-8-15)20(26)23-17-10-6-9-16(13-17)18-14-27-21(24-18)25-11-4-5-12-25/h1-3,6-10,13-14,19H,4-5,11-12H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,24,25,13,3,5,14,12,23,26,16,18,4,15,11,17,7,8,20,27,10,21,22,9,19/E:(2,3)(4,5)(7,8)(11,12)/rA:27cCCCCCCCCONCCCCCCCCSCNNCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;d17;s18;s19;s17d20;s20;s22;s23;s24;s22s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0064 |
Area: | 617.949 |
Solvation: | -3.44237 |
Coulombic: | -36.062 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.922 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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