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Chemical ID: 3928767
Chemical ID:
3928767
Name [?]:
N-butyl-3-chloro-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-benzamide
SMILES [?]:
CCCCN(c1nnc(s1)c2cc(c(c(c2)OC)OC)OC)C(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C22H24ClN3O4S/c1-5-6-10-26(21(27)14-8-7-9-16(23)11-14)22-25-24-20(31-22)15-12-17(28-2)19(30-4)18(13-15)29-3/h7-9,11-13H,5-6,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,22,20,2,3,27,26,28,4,30,16,12,25,11,29,15,13,14,9,23,6,31,8,7,5,24,17,21,19,10/E:(2,3)(12,13)(17,18)(28,29)/rA:31nCCCCNCNNCSCCCCCCOCOCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s13;s21;s5;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8759 |
Area: | 689.91 |
Solvation: | -6.3719 |
Coulombic: | -45.7697 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 461.962 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.64 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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