Common name
6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
IUPAC name
6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
SMILES
CC1=C(CCCO1)C(=O)N
Common name
6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
IUPAC name
6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
SMILES
CC1=C(CCCO1)C(=O)N
INCHI
InChI=1S/C7H11NO2/c1-5-6(7(8)9)3-2-4-10-5/h2-4H2,1H3,(H2,8,9)
FORMULA
C7H11NO2
Common name
6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
IUPAC name
6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
Molecular weight
141.168
clogP
0.930
clogS
-0.930
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
52.32
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02936 | pyracarbolid |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vaq_ligand_1_4.mol2 | 2vaq | 0.275591 | -6.02 | C[C@H]1CC[O]=C/C/1=C(\O)/OC | 11 |
| 2vaq_ligand_2_21.mol2 | 2vaq | 0.273438 | -6.17 | C([C@H]1CC[O]=C/C/1=C(\O)/OC)C | 12 |
| 2vaq_ligand_frag_5.mol2 | 2vaq | 0.269841 | -5.71 | C1CC[O]=C/C/1=C(\O)/OC | 10 |
| 2vaq_ligand_1_5.mol2 | 2vaq | 0.267176 | -6.09 | C(C)[C@@H]1C/C(=C(/O)\OC)/C=[O]C1 | 12 |
| 2vaq_ligand_3_64.mol2 | 2vaq | 0.265152 | -6.51 | C(C)[C@@H]1[C@H](CC)/C(=C(/O)\OC)/C=[O]C1 | 14 |
| 2vaq_ligand_2_26.mol2 | 2vaq | 0.265152 | -6.38 | C(C)[C@@H]1[C@H](C)/C(=C(/O)\OC)/C=[O]C1 | 13 |
| 2o4n_ligand_3_46.mol2 | 2o4n | 0.18705 | -6.65 | CC[C@@]1(C)OC(=CC(=O)C1)O | 11 |
| 2o4p_ligand_3_46.mol2 | 2o4p | 0.18705 | -6.60 | CC[C@@]1(C)OC(=CC(=O)C1)O | 11 |
| 2o4l_ligand_3_46.mol2 | 2o4l | 0.18705 | -6.59 | C[C@@]1(OC(=CC(=O)C1)O)CC | 11 |
110 ,
12
