ChemDB: Chemical Search
Download
Chemical ID: 5969268
Chemical ID:
5969268
Name [?]:
(4-ethylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-3-piperidyl]-methanone
SMILES [?]:
CCN1CCN(CC1)C(=O)C2CCCN(C2)c3nc(ns3)Cc4cccc(c4)OC
InChi [?]:
InChI=1/C22H31N5O2S/c1-3-25-10-12-26(13-11-25)21(28)18-7-5-9-27(16-18)22-23-20(24-30-22)15-17-6-4-8-19(14-17)29-2/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,25,13,24,12,26,14,4,8,5,7,28,22,16,23,11,27,19,9,17,18,20,3,6,15,10,29,21/E:(10,11)(12,13)/rA:30cCCNCCNCCCOCCCCNCCNCNSCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s15;d17;s18;d19;s17s20;s19;s22;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N5O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.7523 |
Area: | 663.241 |
Solvation: | -4.82875 |
Coulombic: | -44.7109 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 429.58 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.25 |
LogP (Chemaxon): | 3.51 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|