1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one

C15H21NO2S — CID 107022640

IUPAC1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESCOC1CCN(C(=O)C(S)Cc2ccccc2)CC1
InChIInChI=1S/C15H21NO2S/c1-18-13-7-9-16(10-8-13)15(17)14(19)11-12-5-3-2-4-6-12/h2-6,13-14,19H,7-11H2,1H3
InChIKeyBYRUEBZBKVVMSU-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.16
Rot. Bonds4

About 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one

1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107022640) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107022640
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESCOC1CCN(C(=O)C(S)Cc2ccccc2)CC1
InChIInChI=1S/C15H21NO2S/c1-18-13-7-9-16(10-8-13)15(17)14(19)11-12-5-3-2-4-6-12/h2-6,13-14,19H,7-11H2,1H3
InChIKeyBYRUEBZBKVVMSU-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.16
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

1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032
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
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103532839
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191
1-(4-methoxypiperidin-1-yl)-2,2-diphenylethanone
CID 110725272
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-2-phenylethanone
CID 61156075
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one (CID 107022640) is 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one is COC1CCN(C(=O)C(S)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is BYRUEBZBKVVMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-18-13-7-9-16(10-8-13)15(17)14(19)11-12-5-3-2-4-6-12/h2-6,13-14,19H,7-11H2,1H3.
What are the key properties of 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 279.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107022640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).