2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile

C18H19N5OS — CID 657902

IUPAC2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile
SMILESCN1CCN(C(=O)CSc2nc(-c3ccncc3)ccc2C#N)CC1
InChIInChI=1S/C18H19N5OS/c1-22-8-10-23(11-9-22)17(24)13-25-18-15(12-19)2-3-16(21-18)14-4-6-20-7-5-14/h2-7H,8-11,13H2,1H3
InChIKeyDBBOMVVEULTKAO-UHFFFAOYSA-N
MW353.45 g/mol
LogP1.88
Rot. Bonds4

About 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile

2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile (PubChem CID 657902) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile
PubChem CID657902
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile
SMILESCN1CCN(C(=O)CSc2nc(-c3ccncc3)ccc2C#N)CC1
InChIInChI=1S/C18H19N5OS/c1-22-8-10-23(11-9-22)17(24)13-25-18-15(12-19)2-3-16(21-18)14-4-6-20-7-5-14/h2-7H,8-11,13H2,1H3
InChIKeyDBBOMVVEULTKAO-UHFFFAOYSA-N
XLogP1.88
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile with MolForge

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Related Compounds

1-Piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone
CID 6624152
2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 710311
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
{4-[2-(Diphenyl-methanesulfonyl)-acetyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10074233
{4-[2-(Diphenyl-methanesulfinyl)-acetyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10254227
[4-(2-Benzhydrylsulfanyl-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10321839
2-(3-Cyano-6-pyridin-3-ylpyridin-2-yl)sulfanylacetamide
CID 2046490
2-{[3-Cyano-4-(pyridin-4-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetamide
CID 767653
4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68614454
2-(Pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 648350
2-{[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 657904
2-{[2-(4-Methylpiperazin-1-yl)-2-oxoethyl]sulfanyl}-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 657953

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile (CID 657902) is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile is CN1CCN(C(=O)CSc2nc(-c3ccncc3)ccc2C#N)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile?
The InChIKey is DBBOMVVEULTKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-22-8-10-23(11-9-22)17(24)13-25-18-15(12-19)2-3-16(21-18)14-4-6-20-7-5-14/h2-7H,8-11,13H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile?
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile has a molecular weight of 353.45 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 657902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).