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Chemical ID: 5938700
Chemical ID:
5938700
Name [?]:
N-[4-[2-(2-chlorophenyl)aminothiazol-4-yl]phenyl]hexanamide
SMILES [?]:
CCCCCC(=O)Nc1ccc(cc1)c2csc(n2)Nc3ccccc3Cl
InChi [?]:
InChI=1/C21H22ClN3OS/c1-2-3-4-9-20(26)23-16-12-10-15(11-13-16)19-14-27-21(25-19)24-18-8-6-5-7-17(18)22/h5-8,10-14H,2-4,9H2,1H3,(H,23,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,24,23,25,22,5,11,13,10,14,16,12,9,26,21,15,6,18,27,8,20,19,7,17/E:(10,11)(12,13)/rA:27nCCCCCCONCCCCCCCCSCNNCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;d15;s16;s17;s15d18;s18;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3909 |
Area: | 647.67 |
Solvation: | -2.80083 |
Coulombic: | -40.3075 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.938 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.91 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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