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

C21H20N4OS3 — CID 662192

IUPAC2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile
SMILESCN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1
InChIInChI=1S/C21H20N4OS3/c1-24-6-8-25(9-7-24)20(26)14-29-21-16(13-22)15(18-4-2-10-27-18)12-17(23-21)19-5-3-11-28-19/h2-5,10-12H,6-9,14H2,1H3
InChIKeyNYBACRNTHSWBBA-UHFFFAOYSA-N
MW440.62 g/mol
LogP4.28
Rot. Bonds5

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

2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile (PubChem CID 662192) has the molecular formula C21H20N4OS3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile
PubChem CID662192
Molecular FormulaC21H20N4OS3
Molecular Weight440.62 g/mol
Exact Mass440.08
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile
SMILESCN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1
InChIInChI=1S/C21H20N4OS3/c1-24-6-8-25(9-7-24)20(26)14-29-21-16(13-22)15(18-4-2-10-27-18)12-17(23-21)19-5-3-11-28-19/h2-5,10-12H,6-9,14H2,1H3
InChIKeyNYBACRNTHSWBBA-UHFFFAOYSA-N
XLogP4.28
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[3-cyano-6-methyl-4-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 551775
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
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
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)thio]-N-propan-2-ylacetamide
CID 1002423
2-(3-Cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-[1,6]naphthyridin-2-ylsulfanyl)-N-(3-fluoro-phenyl)-acetamide
CID 1086274
2-[(3-cyano-6-phenyl-2-pyridinyl)thio]-N,N-diethylacetamide
CID 973728
2-Allylsulfanyl-6-methyl-4-thiophen-3-yl-5,6,7,8-tetrahydro-[1,6]naphthyridine-3-carbonitrile
CID 1849949
4,6-Dimethyl-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyridine-3-carbonitrile
CID 710309
2-((2-Oxo-2-(1-piperidinyl)ET)thio)-6-(2-thienyl)-4-(tri-F-ME)nicotinonitrile
CID 574414
2-[2-(4-Methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile
CID 657902

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile (CID 662192) is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile is CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is NYBACRNTHSWBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS3/c1-24-6-8-25(9-7-24)20(26)14-29-21-16(13-22)15(18-4-2-10-27-18)12-17(23-21)19-5-3-11-28-19/h2-5,10-12H,6-9,14H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile?
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 440.62 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 662192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).