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Chemical ID: 5530231
Chemical ID:
5530231
Name [?]:
N-[5-[(2,4-dichlorophenyl)methyl]thiazol-2-yl]-4-(morpholinomethyl)benzamide
SMILES [?]:
c1cc(ccc1CN2CCOCC2)C(=O)Nc3ncc(s3)Cc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C22H21Cl2N3O2S/c23-18-6-5-17(20(24)12-18)11-19-13-25-22(30-19)26-21(28)16-3-1-15(2-4-16)14-27-7-9-29-10-8-27/h1-6,12-13H,7-11,14H2,(H,25,26,28)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,24,25,9,13,10,12,22,27,19,7,6,3,23,26,20,28,14,17,30,29,18,16,8,15,11,21/E:(1,2)(3,4)(7,8)(9,10)/rA:30nCCCCCCCNCCOCCCONCNCCSCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s3;d14;s14;s16;d17;s18;d19;s17s20;s20;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3463 |
Area: | 686.419 |
Solvation: | -4.8142 |
Coulombic: | -41.3538 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 462.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.54 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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