2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile

C19H20N4OS — CID 38261707

IUPAC2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1ccccc1SCC(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C19H20N4OS/c1-15-4-2-3-5-17(15)25-14-19(24)23-10-8-22(9-11-23)18-12-16(13-20)6-7-21-18/h2-7,12H,8-11,14H2,1H3
InChIKeyRQPCMLDELWNPFY-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 38261707) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID38261707
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1ccccc1SCC(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C19H20N4OS/c1-15-4-2-3-5-17(15)25-14-19(24)23-10-8-22(9-11-23)18-12-16(13-20)6-7-21-18/h2-7,12H,8-11,14H2,1H3
InChIKeyRQPCMLDELWNPFY-UHFFFAOYSA-N
XLogP2.70
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537337
2-[4-[3-(4-propan-2-ylphenyl)propanoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55793953
2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
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2-[4-[2-(9-oxoacridin-10-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 25332203
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38094187
2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 55539180
2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 18267954
2-[4-(3-phenylcyclobutanecarbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 56820315
2-[4-(2-imidazo[1,2-a]pyridin-2-ylacetyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 31843477
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 36631485
2-[4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38263518

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 38261707) is 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile is Cc1ccccc1SCC(=O)N1CCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is RQPCMLDELWNPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-15-4-2-3-5-17(15)25-14-19(24)23-10-8-22(9-11-23)18-12-16(13-20)6-7-21-18/h2-7,12H,8-11,14H2,1H3.
What are the key properties of 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 352.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 38261707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).