Chemical ID: 5938546

COc1ccc(c(c1)OC)C(=O)Nc2cccc(c2)c3csc(n3)N4CCCC4
Chemical ID:
5938546
Name [?]:
2,4-dimethoxy-N-[3-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]-benzamide
SMILES [?]:
COc1ccc(c(c1)OC)C(=O)Nc2cccc(c2)c3csc(n3)N4CCCC4
InChi [?]:
InChI=1/C22H23N3O3S/c1-27-17-8-9-18(20(13-17)28-2)21(26)23-16-7-5-6-15(12-16)19-14-29-22(24-19)25-10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,10,27,28,16,17,15,4,5,26,29,19,8,21,18,14,3,6,20,7,11,23,13,24,25,12,2,9,22/E:(3,4)(10,11)/rA:29nCOCCCCCCOCCONCCCCCCCCSCNNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s21;s22;s20d23;s23;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23N3O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.76468
Area:636.55
Solvation:-6.14906
Coulombic:-47.3458
Bond Count [?]
All:32
Single:23
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:409.502
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.37
LogP (Chemaxon):4.53

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Descriptor Annotations

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