2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide

C21H31FN2O3S — CID 45177259

IUPAC2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide
SMILESCN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C21H31FN2O3S/c1-23(21(25)14-19-9-13-28(26,27)16-19)15-18-7-11-24(12-8-18)10-6-17-2-4-20(22)5-3-17/h2-5,18-19H,6-16H2,1H3
InChIKeyNRTZWTDYCKGLGW-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.36
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide

2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide (PubChem CID 45177259) has the molecular formula C21H31FN2O3S and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide
PubChem CID45177259
Molecular FormulaC21H31FN2O3S
Molecular Weight410.56 g/mol
Exact Mass410.20
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide
SMILESCN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C21H31FN2O3S/c1-23(21(25)14-19-9-13-28(26,27)16-19)15-18-7-11-24(12-8-18)10-6-17-2-4-20(22)5-3-17/h2-5,18-19H,6-16H2,1H3
InChIKeyNRTZWTDYCKGLGW-UHFFFAOYSA-N
XLogP2.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide (CID 45177259) is 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide is CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide?
The InChIKey is NRTZWTDYCKGLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O3S/c1-23(21(25)14-19-9-13-28(26,27)16-19)15-18-7-11-24(12-8-18)10-6-17-2-4-20(22)5-3-17/h2-5,18-19H,6-16H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide?
2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide has a molecular weight of 410.56 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 45177259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).