1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one

C13H26N2O2S — CID 114171183

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
SMILESCC(C)NC1CCCN(CCSCCCO)C1=O
InChIInChI=1S/C13H26N2O2S/c1-11(2)14-12-5-3-6-15(13(12)17)7-10-18-9-4-8-16/h11-12,14,16H,3-10H2,1-2H3
InChIKeyJNMOWDAWXYJRKY-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.09
Rot. Bonds8

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one

1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one (PubChem CID 114171183) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
PubChem CID114171183
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
SMILESCC(C)NC1CCCN(CCSCCCO)C1=O
InChIInChI=1S/C13H26N2O2S/c1-11(2)14-12-5-3-6-15(13(12)17)7-10-18-9-4-8-16/h11-12,14,16H,3-10H2,1-2H3
InChIKeyJNMOWDAWXYJRKY-UHFFFAOYSA-N
XLogP1.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.09
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-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one
CID 106305745
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(methylamino)pyrrolidin-2-one
CID 106305751
2-[2-oxo-3-(propan-2-ylamino)piperidin-1-yl]ethylurea
CID 83114839
1-(2-hydroxy-3-methylbutyl)-3-(propan-2-ylamino)piperidin-2-one
CID 113493057
1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one
CID 106305088
1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one
CID 22983832
1-[2-(2-methylphenyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
CID 79754766
1-(1-hydroxy-4-methylpentan-3-yl)-3-(propan-2-ylamino)piperidin-2-one
CID 114178303
1-(4-hydroxypentyl)-3-(methylamino)piperidin-2-one
CID 106137678
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrrolidin-2-one
CID 106310259
1-[(1-hydroxy-3-methylcyclohexyl)methyl]-3-(propan-2-ylamino)piperidin-2-one
CID 65118942
1-(5-hydroxy-4-methylpentyl)-3-(propylamino)piperidin-2-one
CID 114152228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one (CID 114171183) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one is CC(C)NC1CCCN(CCSCCCO)C1=O.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one?
The InChIKey is JNMOWDAWXYJRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-11(2)14-12-5-3-6-15(13(12)17)7-10-18-9-4-8-16/h11-12,14,16H,3-10H2,1-2H3.
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one?
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one has a molecular weight of 274.43 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one is sourced from PubChem (CID 114171183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).