3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one

C20H24N2OS — CID 91839545

IUPAC3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCSCc1ccccc1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C20H24N2OS/c23-20(10-15-24-16-17-4-2-1-3-5-17)22-13-8-19(9-14-22)18-6-11-21-12-7-18/h1-7,11-12,19H,8-10,13-16H2
InChIKeyRQQNPPBLOYDFCX-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.11
Rot. Bonds6

About 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one

3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one (PubChem CID 91839545) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
PubChem CID91839545
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCSCc1ccccc1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C20H24N2OS/c23-20(10-15-24-16-17-4-2-1-3-5-17)22-13-8-19(9-14-22)18-6-11-21-12-7-18/h1-7,11-12,19H,8-10,13-16H2
InChIKeyRQQNPPBLOYDFCX-UHFFFAOYSA-N
XLogP4.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 135106649
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
4-pyrazol-1-yl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 135113601
3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 97201109
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 136529409
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
CID 91831465
2-cyclohexyl-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585642
3-benzylsulfanyl-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
CID 118767587
3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 118761100

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one (CID 91839545) is 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one is O=C(CCSCc1ccccc1)N1CCC(c2ccncc2)CC1.
What is the InChIKey of 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
The InChIKey is RQQNPPBLOYDFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c23-20(10-15-24-16-17-4-2-1-3-5-17)22-13-8-19(9-14-22)18-6-11-21-12-7-18/h1-7,11-12,19H,8-10,13-16H2.
What are the key properties of 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one has a molecular weight of 340.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 91839545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).