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

C20H20FN5O3S — CID 71526325

IUPAC[(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CS(=O)[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20FN5O3S/c1-14-13-30(28)16(12-29-19-7-6-15(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/t14-,16-,30?/m1/s1
InChIKeyWPZDYCILLWZIQO-RLGHVENUSA-N
MW429.48 g/mol
LogP1.84
Rot. Bonds5

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

[(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 71526325) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is [(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID71526325
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name[(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CS(=O)[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20FN5O3S/c1-14-13-30(28)16(12-29-19-7-6-15(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/t14-,16-,30?/m1/s1
InChIKeyWPZDYCILLWZIQO-RLGHVENUSA-N
XLogP1.84
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(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) is [(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CS(=O)[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WPZDYCILLWZIQO-RLGHVENUSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-14-13-30(28)16(12-29-19-7-6-15(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/t14-,16-,30?/m1/s1.
What are the key properties of [(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 429.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71526325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).