2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine

C16H22N4O2S — CID 124973199

IUPAC2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
SMILESCS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(Cc2ccccn2)C1
InChIInChI=1S/C16H22N4O2S/c1-23(21,22)16-10-18-19-15(16)9-13-5-4-8-20(11-13)12-14-6-2-3-7-17-14/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyKINIOUPJDMCEBA-ZDUSSCGKSA-N
MW334.44 g/mol
LogP1.66
Rot. Bonds5

About 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine

2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine (PubChem CID 124973199) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
PubChem CID124973199
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
SMILESCS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(Cc2ccccn2)C1
InChIInChI=1S/C16H22N4O2S/c1-23(21,22)16-10-18-19-15(16)9-13-5-4-8-20(11-13)12-14-6-2-3-7-17-14/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyKINIOUPJDMCEBA-ZDUSSCGKSA-N
XLogP1.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyrazine
CID 125017567
4-[[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 124981670
1-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 110106730
2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 124942284
(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124945183
(3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 125022959
(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperidine
CID 125007759
(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
CID 124986594
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124980427
3-[[2-[[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 110149747
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895
4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine
CID 125021083

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine?
The IUPAC name of 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine (CID 124973199) is 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine is CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(Cc2ccccn2)C1.
What is the InChIKey of 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine?
The InChIKey is KINIOUPJDMCEBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-23(21,22)16-10-18-19-15(16)9-13-5-4-8-20(11-13)12-14-6-2-3-7-17-14/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine?
2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine has a molecular weight of 334.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 124973199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).