IUPAC name
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-3-isoxazolyl]-2-thiazolyl]-1-piperidinyl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone
SMILES
Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NOC(C1)c1c(cccc1F)F
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
oxathiapiprolin
IUPAC name
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-3-isoxazolyl]-2-thiazolyl]-1-piperidinyl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone
SMILES
Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NOC(C1)c1c(cccc1F)F
INCHI
InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3
FORMULA
C24H22F5N5O2S
Common name
oxathiapiprolin
IUPAC name
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-3-isoxazolyl]-2-thiazolyl]-1-piperidinyl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone
Molecular weight
539.521
clogP
6.355
clogS
-6.412
HBond Acceptor
5
HBond Donor
0
Total Polar Surface Area
100.85
Number of Rings
5
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00269 | 1,3-difluorobenzene |
|
Fc1cccc(c1)F | 0.0072 |
| FDBF00636 | thiazole |
|
s1cncc1 | 0.0055 |
| FDBF04544 | 1,2-oxazolidine |
|
C1CCON1 | 0.0017 |
| FDBF07377 | 1-piperidin-1-ylethanone |
|
C(=O)(N1CCCCC1)C | 0.0003 |
| FDBF07381 | piperidine-1-carbaldehyde |
|
C(=O)N1CCCCC1 | 0.0003 |
