3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol

C13H21N3OS — CID 70725526

IUPAC3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol
SMILESOC1(CNCCSc2ccccn2)CCCNC1
InChIInChI=1S/C13H21N3OS/c17-13(5-3-6-14-10-13)11-15-8-9-18-12-4-1-2-7-16-12/h1-2,4,7,14-15,17H,3,5-6,8-11H2
InChIKeyGIZCIAYIMXKTQY-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.88
Rot. Bonds6

About 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol

3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol (PubChem CID 70725526) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol
PubChem CID70725526
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol
SMILESOC1(CNCCSc2ccccn2)CCCNC1
InChIInChI=1S/C13H21N3OS/c17-13(5-3-6-14-10-13)11-15-8-9-18-12-4-1-2-7-16-12/h1-2,4,7,14-15,17H,3,5-6,8-11H2
InChIKeyGIZCIAYIMXKTQY-UHFFFAOYSA-N
XLogP0.88
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol?
The IUPAC name of 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol (CID 70725526) is 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol.
What is the SMILES notation for 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol?
The canonical SMILES for 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol is OC1(CNCCSc2ccccn2)CCCNC1.
What is the InChIKey of 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol?
The InChIKey is GIZCIAYIMXKTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c17-13(5-3-6-14-10-13)11-15-8-9-18-12-4-1-2-7-16-12/h1-2,4,7,14-15,17H,3,5-6,8-11H2.
What are the key properties of 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol?
3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol has a molecular weight of 267.40 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-3-ol is sourced from PubChem (CID 70725526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).