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

C22H27N5O3S — CID 78829249

IUPAC2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C(=O)CN2CCN(c3ncccc3C#N)CC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H27N5O3S/c1-16-12-20(17(2)27(16)19-5-11-31(29,30)15-19)21(28)14-25-7-9-26(10-8-25)22-18(13-23)4-3-6-24-22/h3-4,6,12,19H,5,7-11,14-15H2,1-2H3
InChIKeyITPXSVQTUXIAIX-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.74
Rot. Bonds5

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

2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 78829249) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID78829249
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C(=O)CN2CCN(c3ncccc3C#N)CC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H27N5O3S/c1-16-12-20(17(2)27(16)19-5-11-31(29,30)15-19)21(28)14-25-7-9-26(10-8-25)22-18(13-23)4-3-6-24-22/h3-4,6,12,19H,5,7-11,14-15H2,1-2H3
InChIKeyITPXSVQTUXIAIX-UHFFFAOYSA-N
XLogP1.74
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 78829249) is 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc(C(=O)CN2CCN(c3ncccc3C#N)CC2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ITPXSVQTUXIAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-16-12-20(17(2)27(16)19-5-11-31(29,30)15-19)21(28)14-25-7-9-26(10-8-25)22-18(13-23)4-3-6-24-22/h3-4,6,12,19H,5,7-11,14-15H2,1-2H3.
What are the key properties of 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 441.56 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78829249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).