5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile

C14H18N4O2S — CID 127616544

IUPAC5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCN(C3CCS(=O)(=O)C3)CC2)cn1
InChIInChI=1S/C14H18N4O2S/c15-9-12-1-2-13(10-16-12)17-4-6-18(7-5-17)14-3-8-21(19,20)11-14/h1-2,10,14H,3-8,11H2
InChIKeyICLNZRRRANQHLU-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.26
Rot. Bonds2

About 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile

5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 127616544) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile
PubChem CID127616544
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCN(C3CCS(=O)(=O)C3)CC2)cn1
InChIInChI=1S/C14H18N4O2S/c15-9-12-1-2-13(10-16-12)17-4-6-18(7-5-17)14-3-8-21(19,20)11-14/h1-2,10,14H,3-8,11H2
InChIKeyICLNZRRRANQHLU-UHFFFAOYSA-N
XLogP0.26
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 97120528
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
fluoromethane;5-(4-piperidin-1-ylpiperidin-1-yl)pyridine-2-carbonitrile
CID 169148651
5-(4-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 79839657
5-[4-(4-aminophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 115490476
3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
CID 124890626
5-morpholin-4-ylpyridine-2-carbonitrile
CID 43811106
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 97236573
5-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carbonitrile
CID 79839573
5-(4,4-dimethylazepan-1-yl)pyridine-2-carbonitrile
CID 79839803
5-[4-(2-aminoethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 115490407

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile (CID 127616544) is 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CCN(C3CCS(=O)(=O)C3)CC2)cn1.
What is the InChIKey of 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is ICLNZRRRANQHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c15-9-12-1-2-13(10-16-12)17-4-6-18(7-5-17)14-3-8-21(19,20)11-14/h1-2,10,14H,3-8,11H2.
What are the key properties of 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile?
5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 127616544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).