1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone

C16H28N2OS — CID 114626671

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone
SMILESO=C(CSC1CCNCC1)N1CCC2CCCCC2C1
InChIInChI=1S/C16H28N2OS/c19-16(12-20-15-5-8-17-9-6-15)18-10-7-13-3-1-2-4-14(13)11-18/h13-15,17H,1-12H2
InChIKeyGVMMBGMWQLUPLQ-UHFFFAOYSA-N
MW296.48 g/mol
LogP2.51
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone (PubChem CID 114626671) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone
PubChem CID114626671
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone
SMILESO=C(CSC1CCNCC1)N1CCC2CCCCC2C1
InChIInChI=1S/C16H28N2OS/c19-16(12-20-15-5-8-17-9-6-15)18-10-7-13-3-1-2-4-14(13)11-18/h13-15,17H,1-12H2
InChIKeyGVMMBGMWQLUPLQ-UHFFFAOYSA-N
XLogP2.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone
CID 114627527
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-piperidin-4-ylsulfanylethanone
CID 114678293
N-[1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 114628005
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one
CID 63875294
1-pyrrolidin-1-yl-2-pyrrolidin-3-ylsulfanylethanone
CID 71777928
2-(2-piperidin-4-ylsulfanylacetyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 114627951
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
N-[1-(2-piperidin-4-ylsulfanylacetyl)piperidin-4-yl]methanesulfonamide
CID 114626952
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
2-cyclopentylsulfanyl-1-piperidin-1-ylethanone
CID 47003991
1-(3-piperidin-4-ylpyrrolidin-1-yl)heptan-1-one
CID 115276420
1-(3-aminopyrrolidin-1-yl)-2-cyclopropylsulfanylethanone
CID 84669604

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone (CID 114626671) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone is O=C(CSC1CCNCC1)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone?
The InChIKey is GVMMBGMWQLUPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c19-16(12-20-15-5-8-17-9-6-15)18-10-7-13-3-1-2-4-14(13)11-18/h13-15,17H,1-12H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone has a molecular weight of 296.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone is sourced from PubChem (CID 114626671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).