Chemical ID: 5549100

CCn1c(nnc1SCC(=O)NC2CCCCC2)COc3ccc(cc3)OC
Chemical ID:
5549100
Name [?]:
N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NC2CCCCC2)COc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H28N4O3S/c1-3-24-18(13-27-17-11-9-16(26-2)10-12-17)22-23-20(24)28-14-19(25)21-15-7-5-4-6-8-15/h9-12,15H,3-8,13-14H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,28,2,16,15,17,14,18,23,25,22,26,19,9,13,24,21,4,10,7,12,5,6,3,11,27,20,8/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCNCNNCSCCONCCCCCCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s4;s19;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H28N4O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.0675
Area:652.871
Solvation:-5.25427
Coulombic:-47.665
Bond Count [?]
All:30
Single:24
Double:6
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:404.527
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.81
LogP (Chemaxon):2.31

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Descriptor Annotations

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