Chemical ID: 6030872

Cc1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)Cc3nc(cs3)C(=O)N4CCC(CC4)C
Chemical ID:
6030872
Name [?]:
[2-[[2-(3,4-dimethoxyphenyl)ethyl-(p-tolylmethyl)amino]methyl]thiazol-4-yl]-(4-methyl-1-piperidyl)-methanone
SMILES [?]:
Cc1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)Cc3nc(cs3)C(=O)N4CCC(CC4)C
InChi [?]:
InChI=1/C29H37N3O3S/c1-21-5-7-24(8-6-21)18-31(14-13-23-9-10-26(34-3)27(17-23)35-4)19-28-30-25(20-36-28)29(33)32-15-11-22(2)12-16-32/h5-10,17,20,22H,11-16,18-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,21,19,3,7,4,6,13,14,32,34,11,10,31,35,17,8,22,26,2,33,12,5,25,15,16,23,28,24,9,30,29,20,18,27/E:(5,6)(7,8)(11,12)(15,16)/rA:36cCCCCCCCCNCCCCCCCCOCOCCCNCCSCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s25;d28;s28;s30;s31;s32;s33;s30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H37N3O3S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.4542
Area:748.029
Solvation:-6.24657
Coulombic:-45.2488
Bond Count [?]
All:39
Single:30
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:507.689
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.8
LogP (Chemaxon):4.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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