2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile

C16H20FN3O2S — CID 75431457

IUPAC2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H20FN3O2S/c17-15-2-1-3-16(14(15)10-18)20-7-4-12(5-8-20)19-13-6-9-23(21,22)11-13/h1-3,12-13,19H,4-9,11H2
InChIKeyTZMILKVABWMSGQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.44
Rot. Bonds3

About 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile

2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile (PubChem CID 75431457) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile
PubChem CID75431457
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H20FN3O2S/c17-15-2-1-3-16(14(15)10-18)20-7-4-12(5-8-20)19-13-6-9-23(21,22)11-13/h1-3,12-13,19H,4-9,11H2
InChIKeyTZMILKVABWMSGQ-UHFFFAOYSA-N
XLogP1.44
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile (CID 75431457) is 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCC(NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile?
The InChIKey is TZMILKVABWMSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c17-15-2-1-3-16(14(15)10-18)20-7-4-12(5-8-20)19-13-6-9-23(21,22)11-13/h1-3,12-13,19H,4-9,11H2.
What are the key properties of 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile?
2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile has a molecular weight of 337.42 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 75431457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).