2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone

C12H24N2O2S — CID 106310504

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone
SMILESO=C(CNCCSCCCO)N1CCCCC1
InChIInChI=1S/C12H24N2O2S/c15-8-4-9-17-10-5-13-11-12(16)14-6-2-1-3-7-14/h13,15H,1-11H2
InChIKeyYXUKGVAOZHBQTP-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.70
Rot. Bonds8

About 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone

2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone (PubChem CID 106310504) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone
PubChem CID106310504
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone
SMILESO=C(CNCCSCCCO)N1CCCCC1
InChIInChI=1S/C12H24N2O2S/c15-8-4-9-17-10-5-13-11-12(16)14-6-2-1-3-7-14/h13,15H,1-11H2
InChIKeyYXUKGVAOZHBQTP-UHFFFAOYSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid
CID 106305639
1-(azepan-1-yl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66114073
2-(2-aminoethylamino)-1-(azepan-1-yl)ethanone
CID 62140336
2-(2-aminoethylamino)-1-piperidin-1-ylethanone
CID 62140335
2-(5-methylsulfanylpentylamino)-1-piperidin-1-ylethanone
CID 114127342
1-piperidin-1-yl-2-(3,3,3-trifluoropropylamino)ethanone
CID 63226480
1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone
CID 113287464
N-butyl-2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetamide
CID 106310465
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide
CID 114171847
1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone
CID 65314653
1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone
CID 113497568
3-(2-ethylsulfanylethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 115647680

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone (CID 106310504) is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone is O=C(CNCCSCCCO)N1CCCCC1.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone?
The InChIKey is YXUKGVAOZHBQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c15-8-4-9-17-10-5-13-11-12(16)14-6-2-1-3-7-14/h13,15H,1-11H2.
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone?
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone has a molecular weight of 260.40 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 106310504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).