2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine

C18H29N3O2S — CID 124951672

IUPAC2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine
SMILESCc1ccc(C[C@@H]2CCCN(C3CCN(S(C)(=O)=O)CC3)C2)cn1
InChIInChI=1S/C18H29N3O2S/c1-15-5-6-16(13-19-15)12-17-4-3-9-20(14-17)18-7-10-21(11-8-18)24(2,22)23/h5-6,13,17-18H,3-4,7-12,14H2,1-2H3/t17-/m0/s1
InChIKeyDJHCQEKPPJACTC-KRWDZBQOSA-N
MW351.52 g/mol
LogP2.07
Rot. Bonds4

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

2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine (PubChem CID 124951672) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine.

Molecular Properties

Compound Name2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine
PubChem CID124951672
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine
SMILESCc1ccc(C[C@@H]2CCCN(C3CCN(S(C)(=O)=O)CC3)C2)cn1
InChIInChI=1S/C18H29N3O2S/c1-15-5-6-16(13-19-15)12-17-4-3-9-20(14-17)18-7-10-21(11-8-18)24(2,22)23/h5-6,13,17-18H,3-4,7-12,14H2,1-2H3/t17-/m0/s1
InChIKeyDJHCQEKPPJACTC-KRWDZBQOSA-N
XLogP2.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine?
The IUPAC name of 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine (CID 124951672) is 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine.
What is the SMILES notation for 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine?
The canonical SMILES for 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine is Cc1ccc(C[C@@H]2CCCN(C3CCN(S(C)(=O)=O)CC3)C2)cn1.
What is the InChIKey of 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine?
The InChIKey is DJHCQEKPPJACTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-15-5-6-16(13-19-15)12-17-4-3-9-20(14-17)18-7-10-21(11-8-18)24(2,22)23/h5-6,13,17-18H,3-4,7-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine?
2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine has a molecular weight of 351.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]methyl]pyridine is sourced from PubChem (CID 124951672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).