2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C16H22N4O2S — CID 97236573

IUPAC2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C16H22N4O2S/c1-12-9-13(2)18-16(15(12)10-17)20-6-4-19(5-7-20)14-3-8-23(21,22)11-14/h9,14H,3-8,11H2,1-2H3/t14-/m0/s1
InChIKeyNSUHBRWZPWSDAW-AWEZNQCLSA-N
MW334.45 g/mol
LogP0.88
Rot. Bonds2

About 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 97236573) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID97236573
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C16H22N4O2S/c1-12-9-13(2)18-16(15(12)10-17)20-6-4-19(5-7-20)14-3-8-23(21,22)11-14/h9,14H,3-8,11H2,1-2H3/t14-/m0/s1
InChIKeyNSUHBRWZPWSDAW-AWEZNQCLSA-N
XLogP0.88
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 97236573) is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1.
What is the InChIKey of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NSUHBRWZPWSDAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12-9-13(2)18-16(15(12)10-17)20-6-4-19(5-7-20)14-3-8-23(21,22)11-14/h9,14H,3-8,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 334.45 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 97236573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).