2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile

C21H24N4S — CID 74227141

IUPAC2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCSc1nc(CN2CCN(C/C=C\c3ccccc3)CC2)ccc1C#N
InChIInChI=1S/C21H24N4S/c1-26-21-19(16-22)9-10-20(23-21)17-25-14-12-24(13-15-25)11-5-8-18-6-3-2-4-7-18/h2-10H,11-15,17H2,1H3/b8-5-
InChIKeyMMEZLPJGKLNSEH-YVMONPNESA-N
MW364.52 g/mol
LogP3.51
Rot. Bonds6

About 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile

2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 74227141) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID74227141
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCSc1nc(CN2CCN(C/C=C\c3ccccc3)CC2)ccc1C#N
InChIInChI=1S/C21H24N4S/c1-26-21-19(16-22)9-10-20(23-21)17-25-14-12-24(13-15-25)11-5-8-18-6-3-2-4-7-18/h2-10H,11-15,17H2,1H3/b8-5-
InChIKeyMMEZLPJGKLNSEH-YVMONPNESA-N
XLogP3.51
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile (CID 74227141) is 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile is CSc1nc(CN2CCN(C/C=C\c3ccccc3)CC2)ccc1C#N.
What is the InChIKey of 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is MMEZLPJGKLNSEH-YVMONPNESA-N. The full InChI is InChI=1S/C21H24N4S/c1-26-21-19(16-22)9-10-20(23-21)17-25-14-12-24(13-15-25)11-5-8-18-6-3-2-4-7-18/h2-10H,11-15,17H2,1H3/b8-5-.
What are the key properties of 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 364.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 74227141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).