ChemDB: Chemical Search
Download
Chemical ID: 3947821
Chemical ID:
3947821
Name [?]:
2-(1-benzyl-4-piperidyl)benzothiazole
SMILES [?]:
c1ccc(cc1)CN2CCC(CC2)c3nc4ccccc4s3
InChi [?]:
InChI=1/C19H20N2S/c1-2-6-15(7-3-1)14-21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)22-19/h1-9,16H,10-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,19,3,5,17,20,10,12,9,13,7,4,11,16,21,14,15,8,22/E:(2,3)(6,7)(10,11)(12,13)/rA:22nCCCCCCCNCCCCCCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s15;s16;d17;s18;d19;d16s20;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9621 |
Area: | 513.164 |
Solvation: | -1.86698 |
Coulombic: | -13.5899 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 308.442 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.56 |
LogP (Chemaxon): | 4.61 |
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 |
---|