methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride

C16H23ClN2O3S — CID 119318862

IUPACmethyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)C2CCCNC2)c1.Cl
InChIInChI=1S/C16H22N2O3S.ClH/c1-21-15(19)11-22-10-12-4-2-6-14(8-12)18-16(20)13-5-3-7-17-9-13;/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3,(H,18,20);1H
InChIKeyXOGQLPIBNOHPNU-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.45
Rot. Bonds6

About methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride

methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride (PubChem CID 119318862) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride
PubChem CID119318862
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Namemethyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)C2CCCNC2)c1.Cl
InChIInChI=1S/C16H22N2O3S.ClH/c1-21-15(19)11-22-10-12-4-2-6-14(8-12)18-16(20)13-5-3-7-17-9-13;/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3,(H,18,20);1H
InChIKeyXOGQLPIBNOHPNU-UHFFFAOYSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride 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

methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
CID 119775567
(3S)-N-[3-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 81123662
N-[3-(propan-2-yloxymethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119306298
(3R)-N-[3-[(dimethylamino)methyl]phenyl]piperidine-3-carboxamide
CID 81123295
methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
CID 119775531
N-[3-(methylsulfinylmethyl)phenyl]piperidine-3-carboxamide
CID 119327480
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119282363
N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide
CID 119327256
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119306626
N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119327223
N-(3-iodophenyl)piperidine-3-carboxamide;hydrochloride
CID 119263523
N-[3-[(3-methylphenyl)methoxy]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119323699

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride (CID 119318862) is methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride is COC(=O)CSCc1cccc(NC(=O)C2CCCNC2)c1.Cl.
What is the InChIKey of methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride?
The InChIKey is XOGQLPIBNOHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S.ClH/c1-21-15(19)11-22-10-12-4-2-6-14(8-12)18-16(20)13-5-3-7-17-9-13;/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3,(H,18,20);1H.
What are the key properties of methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride?
methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride has a molecular weight of 358.89 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride is sourced from PubChem (CID 119318862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).