2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone

C23H27NO3S — CID 72839710

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCCC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C23H27NO3S/c25-22(16-19-12-15-28(26,27)17-19)24-14-7-13-23(18-24,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19H,7,12-18H2
InChIKeyVQVDLYUHGBBQLF-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.42
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone

2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone (PubChem CID 72839710) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone
PubChem CID72839710
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCCC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C23H27NO3S/c25-22(16-19-12-15-28(26,27)17-19)24-14-7-13-23(18-24,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19H,7,12-18H2
InChIKeyVQVDLYUHGBBQLF-UHFFFAOYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone (CID 72839710) is 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone is O=C(CC1CCS(=O)(=O)C1)N1CCCC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone?
The InChIKey is VQVDLYUHGBBQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c25-22(16-19-12-15-28(26,27)17-19)24-14-7-13-23(18-24,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19H,7,12-18H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone?
2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone has a molecular weight of 397.54 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 72839710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).