3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole

C22H20F2N4O4S — CID 112772324

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(COc3ncnc4sc5c(c34)CCCCC5)n2)ccc1OC(F)F
InChIInChI=1S/C22H20F2N4O4S/c1-29-15-9-12(7-8-14(15)31-22(23)24)19-27-17(32-28-19)10-30-20-18-13-5-3-2-4-6-16(13)33-21(18)26-11-25-20/h7-9,11,22H,2-6,10H2,1H3
InChIKeyUBHNCTDRUGZTAL-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.20
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole (PubChem CID 112772324) has the molecular formula C22H20F2N4O4S and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole
PubChem CID112772324
Molecular FormulaC22H20F2N4O4S
Molecular Weight474.49 g/mol
Exact Mass474.12
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(COc3ncnc4sc5c(c34)CCCCC5)n2)ccc1OC(F)F
InChIInChI=1S/C22H20F2N4O4S/c1-29-15-9-12(7-8-14(15)31-22(23)24)19-27-17(32-28-19)10-30-20-18-13-5-3-2-4-6-16(13)33-21(18)26-11-25-20/h7-9,11,22H,2-6,10H2,1H3
InChIKeyUBHNCTDRUGZTAL-UHFFFAOYSA-N
XLogP5.20
TPSA92.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9031517
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817377
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 78817364
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 46810215
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 39799304

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole (CID 112772324) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole is COc1cc(-c2noc(COc3ncnc4sc5c(c34)CCCCC5)n2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole?
The InChIKey is UBHNCTDRUGZTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4S/c1-29-15-9-12(7-8-14(15)31-22(23)24)19-27-17(32-28-19)10-30-20-18-13-5-3-2-4-6-16(13)33-21(18)26-11-25-20/h7-9,11,22H,2-6,10H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole has a molecular weight of 474.49 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112772324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).