methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate

C17H23NO3S — CID 78842954

IUPACmethyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC(C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H23NO3S/c1-13(16(19)18-10-4-3-5-11-18)22-12-14-6-8-15(9-7-14)17(20)21-2/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyVYKSYQMPOBABSN-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.11
Rot. Bonds5

About methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate

methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate (PubChem CID 78842954) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate
PubChem CID78842954
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namemethyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC(C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H23NO3S/c1-13(16(19)18-10-4-3-5-11-18)22-12-14-6-8-15(9-7-14)17(20)21-2/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyVYKSYQMPOBABSN-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
(2R)-N-prop-2-enyl-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]propanamide
CID 95155989
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
4-(methylsulfanylmethyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 86988977
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
CID 94789663
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 112778810
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
[4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 55989288
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate (CID 78842954) is methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSC(C)C(=O)N2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate?
The InChIKey is VYKSYQMPOBABSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-13(16(19)18-10-4-3-5-11-18)22-12-14-6-8-15(9-7-14)17(20)21-2/h6-9,13H,3-5,10-12H2,1-2H3.
What are the key properties of methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate has a molecular weight of 321.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 78842954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).