Chemical ID: 3954242

CCn1c(nnc1SCC(=O)N2CCCCC2C)c3ccc4c(c3)OCO4
Chemical ID:
3954242
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1-piperidyl)-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)N2CCCCC2C)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C19H24N4O3S/c1-3-22-18(14-7-8-15-16(10-14)26-12-25-15)20-21-19(22)27-11-17(24)23-9-5-4-6-13(23)2/h7-8,10,13H,3-6,9,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,15,14,16,20,21,13,24,9,26,17,19,22,23,10,4,7,5,6,3,12,11,27,25,8/rA:27cCCNCNNCSCCONCCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;s4;s19;d20;s21;d22;d19s23;s23;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H24N4O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.8828
Area:591.153
Solvation:-3.89602
Coulombic:-44.5686
Bond Count [?]
All:30
Single:24
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:388.485
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.61
LogP (Chemaxon):2.55

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue