1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C14H18N2O3S — CID 142998131

IUPAC1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESCS(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C14H18N2O3S/c1-20(18)15-8-6-12(7-9-15)16-13-5-3-2-4-11(13)10-19-14(16)17/h2-5,12H,6-10H2,1H3
InChIKeyGVKOKOQYNWAQTM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.90
Rot. Bonds2

About 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 142998131) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID142998131
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESCS(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C14H18N2O3S/c1-20(18)15-8-6-12(7-9-15)16-13-5-3-2-4-11(13)10-19-14(16)17/h2-5,12H,6-10H2,1H3
InChIKeyGVKOKOQYNWAQTM-UHFFFAOYSA-N
XLogP1.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 142998131) is 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is CS(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is GVKOKOQYNWAQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20(18)15-8-6-12(7-9-15)16-13-5-3-2-4-11(13)10-19-14(16)17/h2-5,12H,6-10H2,1H3.
What are the key properties of 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 294.38 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).