1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one

C16H18N2O3S — CID 66639851

IUPAC1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one
SMILESO=c1c(O)c(CN2CCOCS2)ccn1Cc1ccccc1
InChIInChI=1S/C16H18N2O3S/c19-15-14(11-18-8-9-21-12-22-18)6-7-17(16(15)20)10-13-4-2-1-3-5-13/h1-7,19H,8-12H2
InChIKeyAKRFTYQIYVDKAO-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.04
Rot. Bonds4

About 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one

1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one (PubChem CID 66639851) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one
PubChem CID66639851
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one
SMILESO=c1c(O)c(CN2CCOCS2)ccn1Cc1ccccc1
InChIInChI=1S/C16H18N2O3S/c19-15-14(11-18-8-9-21-12-22-18)6-7-17(16(15)20)10-13-4-2-1-3-5-13/h1-7,19H,8-12H2
InChIKeyAKRFTYQIYVDKAO-UHFFFAOYSA-N
XLogP2.04
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one (CID 66639851) is 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one is O=c1c(O)c(CN2CCOCS2)ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one?
The InChIKey is AKRFTYQIYVDKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15-14(11-18-8-9-21-12-22-18)6-7-17(16(15)20)10-13-4-2-1-3-5-13/h1-7,19H,8-12H2.
What are the key properties of 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one?
1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one has a molecular weight of 318.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-4-(1,3,4-oxathiazinan-4-ylmethyl)pyridin-2-one is sourced from PubChem (CID 66639851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).