5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine

C18H29N3S — CID 96582044

IUPAC5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
SMILESCSCc1ccc(N2CCC[C@H](CN3CCCCC3)C2)nc1
InChIInChI=1S/C18H29N3S/c1-22-15-16-7-8-18(19-12-16)21-11-5-6-17(14-21)13-20-9-3-2-4-10-20/h7-8,12,17H,2-6,9-11,13-15H2,1H3/t17-/m1/s1
InChIKeyYETLXLRZUZVWEV-QGZVFWFLSA-N
MW319.52 g/mol
LogP3.65
Rot. Bonds5

About 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine

5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine (PubChem CID 96582044) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
PubChem CID96582044
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
SMILESCSCc1ccc(N2CCC[C@H](CN3CCCCC3)C2)nc1
InChIInChI=1S/C18H29N3S/c1-22-15-16-7-8-18(19-12-16)21-11-5-6-17(14-21)13-20-9-3-2-4-10-20/h7-8,12,17H,2-6,9-11,13-15H2,1H3/t17-/m1/s1
InChIKeyYETLXLRZUZVWEV-QGZVFWFLSA-N
XLogP3.65
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine?
The IUPAC name of 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine (CID 96582044) is 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine is CSCc1ccc(N2CCC[C@H](CN3CCCCC3)C2)nc1.
What is the InChIKey of 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine?
The InChIKey is YETLXLRZUZVWEV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H29N3S/c1-22-15-16-7-8-18(19-12-16)21-11-5-6-17(14-21)13-20-9-3-2-4-10-20/h7-8,12,17H,2-6,9-11,13-15H2,1H3/t17-/m1/s1.
What are the key properties of 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine?
5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine has a molecular weight of 319.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 96582044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).