Chemical ID: 3954243

CC1CCN(CC1)C(=O)CSc2nnc(n2C)c3ccc4c(c3)OCO4
Chemical ID:
3954243
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1-piperidyl)-ethanone
SMILES [?]:
CC1CCN(CC1)C(=O)CSc2nnc(n2C)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C18H22N4O3S/c1-12-5-7-22(8-6-12)16(23)10-26-18-20-19-17(21(18)2)13-3-4-14-15(9-13)25-11-24-14/h3-4,9,12H,5-8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,19,20,3,7,4,6,23,10,25,2,18,21,22,8,15,12,14,13,16,5,9,26,24,11/E:(5,6)(7,8)/rA:26nCCCCNCCCOCSCNNCNCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;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:10.4731
Area:584.297
Solvation:-4.13429
Coulombic:-44.3815
Bond Count [?]
All:29
Single:23
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:374.458
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.24
LogP (Chemaxon):2.12

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Descriptor Annotations

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