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Chemical ID: 5938515
Chemical ID:
5938515
Name [?]:
4-chloro-N-[3-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]-benzamide
SMILES [?]:
c1cc(cc(c1)NC(=O)c2ccc(cc2)Cl)c3csc(n3)N4CCCC4
InChi [?]:
InChI=1/C20H18ClN3OS/c21-16-8-6-14(7-9-16)19(25)22-17-5-3-4-15(12-17)18-13-26-20(23-18)24-10-1-2-11-24/h3-9,12-13H,1-2,10-11H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:24,25,1,2,6,11,15,12,14,23,26,4,18,10,3,13,5,17,8,20,16,7,21,22,9,19/E:(1,2)(6,7)(8,9)(10,11)/rA:26nCCCCCCNCOCCCCCCClCCSCNNCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s3;d17;s18;s19;s17d20;s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClN3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2304 |
Area: | 598.866 |
Solvation: | -2.74124 |
Coulombic: | -36.3114 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.895 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.17 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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