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

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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).