6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile

C20H24N4S — CID 3836217

IUPAC6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(CN2CCN(c3ccc(C)cc3)C(C)C2)ccc1C#N
InChIInChI=1S/C20H24N4S/c1-15-4-8-19(9-5-15)24-11-10-23(13-16(24)2)14-18-7-6-17(12-21)20(22-18)25-3/h4-9,16H,10-11,13-14H2,1-3H3
InChIKeyFAKNDMOUHMWOSN-UHFFFAOYSA-N
MW352.51 g/mol
LogP3.69
Rot. Bonds4

About 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile

6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 3836217) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID3836217
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(CN2CCN(c3ccc(C)cc3)C(C)C2)ccc1C#N
InChIInChI=1S/C20H24N4S/c1-15-4-8-19(9-5-15)24-11-10-23(13-16(24)2)14-18-7-6-17(12-21)20(22-18)25-3/h4-9,16H,10-11,13-14H2,1-3H3
InChIKeyFAKNDMOUHMWOSN-UHFFFAOYSA-N
XLogP3.69
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile (CID 3836217) is 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile is CSc1nc(CN2CCN(c3ccc(C)cc3)C(C)C2)ccc1C#N.
What is the InChIKey of 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is FAKNDMOUHMWOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-15-4-8-19(9-5-15)24-11-10-23(13-16(24)2)14-18-7-6-17(12-21)20(22-18)25-3/h4-9,16H,10-11,13-14H2,1-3H3.
What are the key properties of 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 352.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 3836217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).