6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile

C16H24N4S — CID 72932015

IUPAC6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCSCCCNC1CCN(c2nc(C)ccc2C#N)CC1
InChIInChI=1S/C16H24N4S/c1-13-4-5-14(12-17)16(19-13)20-9-6-15(7-10-20)18-8-3-11-21-2/h4-5,15,18H,3,6-11H2,1-2H3
InChIKeyROEZNNOPCIIWSP-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.57
Rot. Bonds6

About 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile

6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 72932015) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID72932015
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCSCCCNC1CCN(c2nc(C)ccc2C#N)CC1
InChIInChI=1S/C16H24N4S/c1-13-4-5-14(12-17)16(19-13)20-9-6-15(7-10-20)18-8-3-11-21-2/h4-5,15,18H,3,6-11H2,1-2H3
InChIKeyROEZNNOPCIIWSP-UHFFFAOYSA-N
XLogP2.57
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile (CID 72932015) is 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile is CSCCCNC1CCN(c2nc(C)ccc2C#N)CC1.
What is the InChIKey of 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ROEZNNOPCIIWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-13-4-5-14(12-17)16(19-13)20-9-6-15(7-10-20)18-8-3-11-21-2/h4-5,15,18H,3,6-11H2,1-2H3.
What are the key properties of 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile?
6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 304.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 72932015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).