Chemical ID: 3954240

CCn1c(nnc1SCC(=O)N2CCCCC2)c3ccc4c(c3)OCO4
Chemical ID:
3954240
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-piperidyl)ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)N2CCCCC2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C18H22N4O3S/c1-2-22-17(13-6-7-14-15(10-13)25-12-24-14)19-20-18(22)26-11-16(23)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,19,20,13,17,23,9,25,18,21,22,10,4,7,5,6,12,3,11,26,24,8/E:(4,5)(8,9)/rA:26nCCNCNNCSCCONCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s4;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22N4O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.4462
Area:579.631
Solvation:-4.04454
Coulombic:-44.405
Bond Count [?]
All:29
Single:23
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:374.458
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.15
LogP (Chemaxon):2.13

Name Annotations

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Descriptor Annotations

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