Chemical ID: 3855584

COc1ccccc1C2=NCC(=O)N(c3c2ccs3)CC(=O)N4CCCCC4
Chemical ID:
3855584
Name [?]:
6-(2-methoxyphenyl)-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
COc1ccccc1C2=NCC(=O)N(c3c2ccs3)CC(=O)N4CCCCC4
InChi [?]:
InChI=1/C21H23N3O3S/c1-27-17-8-4-3-7-15(17)20-16-9-12-28-21(16)24(18(25)13-22-20)14-19(26)23-10-5-2-6-11-23/h3-4,7-9,12H,2,5-6,10-11,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,6,5,25,27,7,4,17,24,28,18,11,20,8,16,3,12,21,9,15,10,23,14,13,22,2,19/E:(5,6)(10,11)/rA:28nCOCCCCCCCNCCONCCCCSCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;d12;s12;s14;s9d15;s16;d17;s15s18;s14;s20;d21;s21;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.04713
Area:580.342
Solvation:-5.46143
Coulombic:-45.1241
Bond Count [?]
All:31
Single:23
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:397.492
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:1.74
LogP (Chemaxon):1.72

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