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

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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).