5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine

C23H31N3O2S — CID 54585808

IUPAC5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine
SMILESCc1ccc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)nc1
InChIInChI=1S/C23H31N3O2S/c1-18-3-8-23(24-17-18)26-15-11-20(12-16-26)19-9-13-25(14-10-19)21-4-6-22(7-5-21)29(2,27)28/h3-8,17,19-20H,9-16H2,1-2H3
InChIKeyRWXDSWAVXKMDMF-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.93
Rot. Bonds4

About 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine

5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine (PubChem CID 54585808) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine
PubChem CID54585808
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine
SMILESCc1ccc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)nc1
InChIInChI=1S/C23H31N3O2S/c1-18-3-8-23(24-17-18)26-15-11-20(12-16-26)19-9-13-25(14-10-19)21-4-6-22(7-5-21)29(2,27)28/h3-8,17,19-20H,9-16H2,1-2H3
InChIKeyRWXDSWAVXKMDMF-UHFFFAOYSA-N
XLogP3.93
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine?
The IUPAC name of 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine (CID 54585808) is 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine.
What is the SMILES notation for 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine?
The canonical SMILES for 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine is Cc1ccc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)nc1.
What is the InChIKey of 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine?
The InChIKey is RWXDSWAVXKMDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-18-3-8-23(24-17-18)26-15-11-20(12-16-26)19-9-13-25(14-10-19)21-4-6-22(7-5-21)29(2,27)28/h3-8,17,19-20H,9-16H2,1-2H3.
What are the key properties of 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine?
5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine has a molecular weight of 413.59 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine is sourced from PubChem (CID 54585808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).