Chemical ID: 6185707

COc1ccc(cc1)n2c(nnc2SCC(=O)c3ccccc3)CNC(=O)C45CC6CC(C4)CC(C6)C5
Chemical ID:
6185707
Name [?]:
N-[[4-(4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCC(=O)c3ccccc3)CNC(=O)C45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C29H32N4O3S/c1-36-24-9-7-23(8-10-24)33-26(31-32-28(33)37-18-25(34)22-5-3-2-4-6-22)17-30-27(35)29-14-19-11-20(15-29)13-21(12-19)16-29/h2-10,19-21H,11-18H2,1H3,(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,5,7,4,8,31,34,36,33,29,37,24,15,32,30,35,18,6,3,16,10,26,13,28,25,11,12,9,17,27,2,14/E:(3,4)(5,6)(7,8)(9,10)(11,12,13)(14,15,16)(19,20,21)/rA:37nCOCCCCCCNCNNCSCCOCCCCCCCNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s10;s24;s25;d26;s26;s28;s29;s30;s31;s28s32;s32;s34;s30s35;s28s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H32N4O3S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:13.9039
Area:758.031
Solvation:-5.04691
Coulombic:-49.861
Bond Count [?]
All:42
Single:32
Double:10
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:516.656
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:7.01
LogP (Chemaxon):3.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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