1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone

C18H28N2OS — CID 95716799

IUPAC1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)N1CCC[C@@H](N(C)Cc2ccccc2)C1
InChIInChI=1S/C18H28N2OS/c1-15(2)22-14-18(21)20-11-7-10-17(13-20)19(3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3/t17-/m1/s1
InChIKeyKIAKBHDWYUMPPL-QGZVFWFLSA-N
MW320.50 g/mol
LogP3.25
Rot. Bonds6

About 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone

1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone (PubChem CID 95716799) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
PubChem CID95716799
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)N1CCC[C@@H](N(C)Cc2ccccc2)C1
InChIInChI=1S/C18H28N2OS/c1-15(2)22-14-18(21)20-11-7-10-17(13-20)19(3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3/t17-/m1/s1
InChIKeyKIAKBHDWYUMPPL-QGZVFWFLSA-N
XLogP3.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one
CID 42508292
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-methylsulfanylethanone
CID 45175382
2-amino-1-[(3R)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]ethanone
CID 66567137
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25450628
(3S)-3-[benzyl(methyl)amino]-N-ethyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 164631598
3-[benzyl(methyl)amino]-N-ethyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 136531482
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25293575
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 45204558
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45202124
2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 42193362

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone (CID 95716799) is 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone is CC(C)SCC(=O)N1CCC[C@@H](N(C)Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone?
The InChIKey is KIAKBHDWYUMPPL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-15(2)22-14-18(21)20-11-7-10-17(13-20)19(3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone?
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone has a molecular weight of 320.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 95716799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).