methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate

C22H23NO4S — CID 84558230

IUPACmethyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccc(SCC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C22H23NO4S/c1-27-22(26)17-10-12-23(13-11-17)21(25)18-8-5-9-19(14-18)28-15-20(24)16-6-3-2-4-7-16/h2-9,14,17H,10-13,15H2,1H3
InChIKeyVFUWBIVTQHYGHR-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.69
Rot. Bonds6

About methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate

methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate (PubChem CID 84558230) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate
PubChem CID84558230
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namemethyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccc(SCC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C22H23NO4S/c1-27-22(26)17-10-12-23(13-11-17)21(25)18-8-5-9-19(14-18)28-15-20(24)16-6-3-2-4-7-16/h2-9,14,17H,10-13,15H2,1H3
InChIKeyVFUWBIVTQHYGHR-UHFFFAOYSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-benzamidobenzoyl)piperidine-4-carboxylate
CID 3585170
methyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-4-carboxylate
CID 51153861
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate
CID 50947988
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
1-(1-benzoylpiperidin-4-yl)-3-phenylpropane-1,3-dione
CID 15428765
methyl 1-(2-oxo-1H-pyridine-4-carbonyl)piperidine-4-carboxylate
CID 103762652
N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide
CID 84557109
methyl 1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylate
CID 47340246
methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate
CID 7795692

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate (CID 84558230) is methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cccc(SCC(=O)c3ccccc3)c2)CC1.
What is the InChIKey of methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate?
The InChIKey is VFUWBIVTQHYGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-27-22(26)17-10-12-23(13-11-17)21(25)18-8-5-9-19(14-18)28-15-20(24)16-6-3-2-4-7-16/h2-9,14,17H,10-13,15H2,1H3.
What are the key properties of methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate?
methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 84558230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).