3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one

C21H24N2O2S — CID 91831465

IUPAC3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
SMILESO=C(c1ccccn1)C1CCCN(C(=O)CCSCc2ccccc2)C1
InChIInChI=1S/C21H24N2O2S/c24-20(11-14-26-16-17-7-2-1-3-8-17)23-13-6-9-18(15-23)21(25)19-10-4-5-12-22-19/h1-5,7-8,10,12,18H,6,9,11,13-16H2
InChIKeySOASUAGQOPZZLX-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.83
Rot. Bonds7

About 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one

3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one (PubChem CID 91831465) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
PubChem CID91831465
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
SMILESO=C(c1ccccn1)C1CCCN(C(=O)CCSCc2ccccc2)C1
InChIInChI=1S/C21H24N2O2S/c24-20(11-14-26-16-17-7-2-1-3-8-17)23-13-6-9-18(15-23)21(25)19-10-4-5-12-22-19/h1-5,7-8,10,12,18H,6,9,11,13-16H2
InChIKeySOASUAGQOPZZLX-UHFFFAOYSA-N
XLogP3.83
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide
CID 119481911
1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 53216073
3-[2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 77088791
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-(pyridine-2-carbonyl)piperidin-1-yl]ethanone
CID 99935372
1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 25288026
2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R)-3-(pyridine-2-carbonyl)piperidin-1-yl]ethanone
CID 124753059
2-[2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 45239576
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
(3S)-N-benzyl-3-(pyridine-2-carbonyl)piperidine-1-sulfonamide
CID 95525317
3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 91839545
3-phenyl-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 124971365

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one (CID 91831465) is 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one is O=C(c1ccccn1)C1CCCN(C(=O)CCSCc2ccccc2)C1.
What is the InChIKey of 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one?
The InChIKey is SOASUAGQOPZZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-20(11-14-26-16-17-7-2-1-3-8-17)23-13-6-9-18(15-23)21(25)19-10-4-5-12-22-19/h1-5,7-8,10,12,18H,6,9,11,13-16H2.
What are the key properties of 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one?
3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one has a molecular weight of 368.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91831465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).