1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one

C17H26N2OS — CID 107026032

IUPAC1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
SMILESCN(C)CC1CCN(C(=O)C(S)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2OS/c1-18(2)13-15-8-10-19(11-9-15)17(20)16(21)12-14-6-4-3-5-7-14/h3-7,15-16,21H,8-13H2,1-2H3
InChIKeyINEAJGRASOGLHT-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.33
Rot. Bonds5

About 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one

1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107026032) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107026032
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
SMILESCN(C)CC1CCN(C(=O)C(S)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2OS/c1-18(2)13-15-8-10-19(11-9-15)17(20)16(21)12-14-6-4-3-5-7-14/h3-7,15-16,21H,8-13H2,1-2H3
InChIKeyINEAJGRASOGLHT-UHFFFAOYSA-N
XLogP2.33
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
3-phenyl-2-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 107031432
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036847
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
ethane;1-[4-[[methyl(1-phenylpropan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 90770756
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 119875257
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213
1-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107025926
N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107030011
2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid
CID 19391159

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one (CID 107026032) is 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one is CN(C)CC1CCN(C(=O)C(S)Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is INEAJGRASOGLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-18(2)13-15-8-10-19(11-9-15)17(20)16(21)12-14-6-4-3-5-7-14/h3-7,15-16,21H,8-13H2,1-2H3.
What are the key properties of 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 306.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107026032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).