Chemical ID: 3928767

CCCCN(c1nnc(s1)c2cc(c(c(c2)OC)OC)OC)C(=O)c3cccc(c3)Cl
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

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Descriptor Annotations

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