Common name
N,N-dimethyl-1-(4-methylthiazol-2-yl)methanamine
IUPAC name
N,N-dimethyl-1-(4-methylthiazol-2-yl)methanamine
SMILES
C(N(C)C)c1scc(n1)C
Common name
N,N-dimethyl-1-(4-methylthiazol-2-yl)methanamine
IUPAC name
N,N-dimethyl-1-(4-methylthiazol-2-yl)methanamine
SMILES
C(N(C)C)c1scc(n1)C
INCHI
InChI=1S/C7H12N2S/c1-6-5-10-7(8-6)4-9(2)3/h5H,4H2,1-3H3
FORMULA
C7H12N2S
Common name
N,N-dimethyl-1-(4-methylthiazol-2-yl)methanamine
IUPAC name
N,N-dimethyl-1-(4-methylthiazol-2-yl)methanamine
Molecular weight
156.249
clogP
2.312
clogS
-2.031
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
44.37
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00450 | Nizatidine |
|
Anti-Ulcer Agents; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; H2 Antagonists; | For the treatment of acid-reflux disorders (GERD), peptic ulcer disease, active benign gastric ulcer, and active duodenal ulcer. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pxp_ligand_frag_1.mol2 | 1pxp | 0.637931 | -6.11 | c1c(nc(s1)C)C | 7 |
| 1pxm_ligand_frag_3.mol2 | 1pxm | 0.637931 | -6.10 | c1c(nc(s1)C)C | 7 |
| 1pxl_ligand_frag_4.mol2 | 1pxl | 0.637931 | -6.08 | c1sc(nc1C)C | 7 |
| 1pxk_ligand_frag_0.mol2 | 1pxk | 0.637931 | -6.07 | Cc1scc(n1)C | 7 |
| 2c5n_ligand_frag_1.mol2 | 2c5n | 0.637931 | -6.05 | c1c(nc(s1)C)C | 7 |
| 2c5o_ligand_frag_0.mol2 | 2c5o | 0.637931 | -6.00 | Cc1scc(n1)C | 7 |
| 5c2a_ligand_frag_2.mol2 | 5c2a | 0.637931 | -5.98 | c1(scc(n1)C)C | 7 |
| 5c2e_ligand_frag_3.mol2 | 5c2e | 0.637931 | -5.96 | c1(scc(n1)C)C | 7 |
| 5c2h_ligand_frag_2.mol2 | 5c2h | 0.637931 | -5.90 | c1(scc(n1)C)C | 7 |
| 1pxj_ligand_frag_0.mol2 | 1pxj | 0.637931 | -5.87 | Cc1scc(n1)C | 7 |
127 ,
13
