1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide

C16H12F2N4O4S — CID 176762461

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)COc2ccccc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C16H12F2N4O4S/c17-14(18)16-21-20-15(26-16)10-5-6-11(19-7-10)8-22-12-3-1-2-4-13(12)25-9-27(22,23)24/h1-7,14H,8-9H2
InChIKeyLPZXMEFZUANMIU-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.76
Rot. Bonds4

About 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide (PubChem CID 176762461) has the molecular formula C16H12F2N4O4S and a molecular weight of 394.36 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide
PubChem CID176762461
Molecular FormulaC16H12F2N4O4S
Molecular Weight394.36 g/mol
Exact Mass394.05
IUPAC Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)COc2ccccc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C16H12F2N4O4S/c17-14(18)16-21-20-15(26-16)10-5-6-11(19-7-10)8-22-12-3-1-2-4-13(12)25-9-27(22,23)24/h1-7,14H,8-9H2
InChIKeyLPZXMEFZUANMIU-UHFFFAOYSA-N
XLogP2.76
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol
CID 176762471
5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
CID 176762451
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
CID 176762476
2-(difluoromethyl)-5-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333
2-(difluoromethyl)-5-[6-[(2-methylpyrazol-3-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290154
2-(difluoromethyl)-5-[6-(isoquinolin-4-yloxymethyl)-3-pyridinyl]-1,3,4-oxadiazole
CID 169290364
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one
CID 178112189
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-(2-methoxyethyl)quinazoline-2,4-dione
CID 155365514
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
2-[6-(1-adamantyloxymethyl)-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 169290345
2-(difluoromethyl)-5-[6-(pyrimidin-5-yloxymethyl)-3-pyridinyl]-1,3,4-oxadiazole
CID 169290165
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline
CID 145239175

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide (CID 176762461) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide is O=S1(=O)COc2ccccc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1.
What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The InChIKey is LPZXMEFZUANMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O4S/c17-14(18)16-21-20-15(26-16)10-5-6-11(19-7-10)8-22-12-3-1-2-4-13(12)25-9-27(22,23)24/h1-7,14H,8-9H2.
What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide?
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide has a molecular weight of 394.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 176762461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).