Chemical ID: 3879927

Cc1ccc(cc1)n2c(nnc2SCC(=O)N3CCCC(C3)C)c4ccco4
Chemical ID:
3879927
Name [?]:
2-[[5-(2-furyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-piperidyl)-ethanone
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCC(=O)N3CCCC(C3)C)c4ccco4
InChi [?]:
InChI=1/C21H24N4O2S/c1-15-7-9-17(10-8-15)25-20(18-6-4-12-27-18)22-23-21(25)28-14-19(26)24-11-3-5-16(2)13-24/h4,6-10,12,16H,3,5,11,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,19,26,20,25,3,7,4,6,18,27,22,14,2,21,5,24,15,9,12,10,11,17,8,16,28,13/E:(7,8)(9,10)/rA:28cCCCCCCCNCNNCSCCONCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s21;s9;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.0215
Area:617.029
Solvation:-3.40422
Coulombic:-36.8719
Bond Count [?]
All:31
Single:23
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:396.507
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.97
LogP (Chemaxon):3.33

Name Annotations

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Descriptor Annotations

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