6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile

C23H28N4O2S — CID 54581961

IUPAC6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C#N)cn4)CC3)CC2)cc1
InChIInChI=1S/C23H28N4O2S/c1-30(28,29)22-5-3-21(4-6-22)26-12-8-19(9-13-26)20-10-14-27(15-11-20)23-7-2-18(16-24)17-25-23/h2-7,17,19-20H,8-15H2,1H3
InChIKeyZAXNJHATRXZXGK-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.49
Rot. Bonds4

About 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 54581961) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID54581961
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C#N)cn4)CC3)CC2)cc1
InChIInChI=1S/C23H28N4O2S/c1-30(28,29)22-5-3-21(4-6-22)26-12-8-19(9-13-26)20-10-14-27(15-11-20)23-7-2-18(16-24)17-25-23/h2-7,17,19-20H,8-15H2,1H3
InChIKeyZAXNJHATRXZXGK-UHFFFAOYSA-N
XLogP3.49
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile (CID 54581961) is 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C#N)cn4)CC3)CC2)cc1.
What is the InChIKey of 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZAXNJHATRXZXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-30(28,29)22-5-3-21(4-6-22)26-12-8-19(9-13-26)20-10-14-27(15-11-20)23-7-2-18(16-24)17-25-23/h2-7,17,19-20H,8-15H2,1H3.
What are the key properties of 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile?
6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 424.57 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 54581961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).