[2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H20FN5O4S — CID 78098657

IUPAC[2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1CS(=O)(=O)C(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20FN5O4S/c1-14-13-31(28,29)16(12-30-19-7-6-15(21)10-22-19)11-25(14)20(27)17-4-2-3-5-18(17)26-23-8-9-24-26/h2-10,14,16H,11-13H2,1H3
InChIKeyGYBUTWSMPPPWKR-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.51
Rot. Bonds5

About [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 78098657) has the molecular formula C20H20FN5O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID78098657
Molecular FormulaC20H20FN5O4S
Molecular Weight445.48 g/mol
Exact Mass445.12
IUPAC Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1CS(=O)(=O)C(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20FN5O4S/c1-14-13-31(28,29)16(12-30-19-7-6-15(21)10-22-19)11-25(14)20(27)17-4-2-3-5-18(17)26-23-8-9-24-26/h2-10,14,16H,11-13H2,1H3
InChIKeyGYBUTWSMPPPWKR-UHFFFAOYSA-N
XLogP1.51
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830
[(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71526325
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 25125173
[(2R,5R)-5-[(5-bromo-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71036863
[(2R,5R)-5-methyl-2-[(5-methyl-2-pyridinyl)oxymethyl]thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71526142
[(6R)-6-[(5-fluoro-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 122184044
[(2R,5R)-2-methyl-5-(quinolin-2-yloxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46188604
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone
CID 25127169
[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123952279
[3-[(5-fluoro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123296473
[3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 163502547
[3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 166810689

Frequently Asked Questions

What is the IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 78098657) is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone is CC1CS(=O)(=O)C(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is GYBUTWSMPPPWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S/c1-14-13-31(28,29)16(12-30-19-7-6-15(21)10-22-19)11-25(14)20(27)17-4-2-3-5-18(17)26-23-8-9-24-26/h2-10,14,16H,11-13H2,1H3.
What are the key properties of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 445.48 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 78098657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).