N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

C14H24N2O2S — CID 107769150

IUPACN-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H24N2O2S/c1-10(17)15-13(9-19)14(18)16-7-6-11-4-2-3-5-12(11)8-16/h11-13,19H,2-9H2,1H3,(H,15,17)
InChIKeyUURIZOLVNLYFDI-UHFFFAOYSA-N
MW284.42 g/mol
LogP1.46
Rot. Bonds3

About N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (PubChem CID 107769150) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
PubChem CID107769150
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC NameN-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H24N2O2S/c1-10(17)15-13(9-19)14(18)16-7-6-11-4-2-3-5-12(11)8-16/h11-13,19H,2-9H2,1H3,(H,15,17)
InChIKeyUURIZOLVNLYFDI-UHFFFAOYSA-N
XLogP1.46
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769417
N-[1-(3-ethylpyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769847
N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769692
N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769009
[(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
CID 130364790
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate
CID 130364844
N-[1-(4-cyclopropylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769233
N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769489
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
CID 43650387

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (CID 107769150) is N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is CC(=O)NC(CS)C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The InChIKey is UURIZOLVNLYFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-10(17)15-13(9-19)14(18)16-7-6-11-4-2-3-5-12(11)8-16/h11-13,19H,2-9H2,1H3,(H,15,17).
What are the key properties of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide has a molecular weight of 284.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 107769150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).