1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C21H20N2O4S2 — CID 11166261

IUPAC1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H20N2O4S2/c24-21-23(18-7-3-1-5-15(18)13-27-21)16-9-11-22(12-10-16)29(25,26)20-14-28-19-8-4-2-6-17(19)20/h1-8,14,16H,9-13H2
InChIKeyYODWHIXZDXJUBK-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.21
Rot. Bonds3

About 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 11166261) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID11166261
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H20N2O4S2/c24-21-23(18-7-3-1-5-15(18)13-27-21)16-9-11-22(12-10-16)29(25,26)20-14-28-19-8-4-2-6-17(19)20/h1-8,14,16H,9-13H2
InChIKeyYODWHIXZDXJUBK-UHFFFAOYSA-N
XLogP4.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 11166261) is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is YODWHIXZDXJUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c24-21-23(18-7-3-1-5-15(18)13-27-21)16-9-11-22(12-10-16)29(25,26)20-14-28-19-8-4-2-6-17(19)20/h1-8,14,16H,9-13H2.
What are the key properties of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 428.54 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11166261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).