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

C17H18N4OS2 — CID 657953

IUPAC2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1
InChIInChI=1S/C17H18N4OS2/c1-20-6-8-21(9-7-20)16(22)12-24-17-13(11-18)4-5-14(19-17)15-3-2-10-23-15/h2-5,10H,6-9,12H2,1H3
InChIKeyQNEVORVZRNTZHW-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.55
Rot. Bonds4

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

2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 657953) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID657953
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1
InChIInChI=1S/C17H18N4OS2/c1-20-6-8-21(9-7-20)16(22)12-24-17-13(11-18)4-5-14(19-17)15-3-2-10-23-15/h2-5,10H,6-9,12H2,1H3
InChIKeyQNEVORVZRNTZHW-UHFFFAOYSA-N
XLogP2.55
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Ruski-201
CID 71726792
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
2-(Pyridin-3-ylmethylsulfanyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 947049
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
Methyl 2-(3-cyano-6-thiophen-2-ylpyridin-2-yl)sulfanylacetate
CID 658101
2-[2-(4-Methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile
CID 662192
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
4-[[4-(4-Methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile
CID 71583525
2-[(3-cyano-6-phenyl-2-pyridinyl)thio]-N,N-diethylacetamide
CID 973728

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile (CID 657953) is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile is CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is QNEVORVZRNTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-20-6-8-21(9-7-20)16(22)12-24-17-13(11-18)4-5-14(19-17)15-3-2-10-23-15/h2-5,10H,6-9,12H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile?
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 358.49 g/mol, XLogP of 2.55, 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-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 657953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).