3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile

C16H20FN3O2S — CID 42927921

IUPAC3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C16H20FN3O2S/c17-16-2-1-13(10-18)9-14(16)11-19-4-6-20(7-5-19)15-3-8-23(21,22)12-15/h1-2,9,15H,3-8,11-12H2
InChIKeyOCKFVNCRPKMSEI-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.00
Rot. Bonds3

About 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile

3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 42927921) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID42927921
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C16H20FN3O2S/c17-16-2-1-13(10-18)9-14(16)11-19-4-6-20(7-5-19)15-3-8-23(21,22)12-15/h1-2,9,15H,3-8,11-12H2
InChIKeyOCKFVNCRPKMSEI-UHFFFAOYSA-N
XLogP1.00
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 63340295

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile (CID 42927921) is 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is OCKFVNCRPKMSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c17-16-2-1-13(10-18)9-14(16)11-19-4-6-20(7-5-19)15-3-8-23(21,22)12-15/h1-2,9,15H,3-8,11-12H2.
What are the key properties of 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 337.42 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 42927921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).