N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride

C20H32ClN3O3S — CID 119595934

IUPACN-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15(21)16-7-6-11-23(13-16)20(25)18(10-12-27-2)22-19(24)14-26-17-8-4-3-5-9-17;/h3-5,8-9,15-16,18H,6-7,10-14,21H2,1-2H3,(H,22,24);1H
InChIKeyAFYBBUYMGIXDHK-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.31
Rot. Bonds9

About N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride

N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride (PubChem CID 119595934) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride
PubChem CID119595934
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC NameN-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15(21)16-7-6-11-23(13-16)20(25)18(10-12-27-2)22-19(24)14-26-17-8-4-3-5-9-17;/h3-5,8-9,15-16,18H,6-7,10-14,21H2,1-2H3,(H,22,24);1H
InChIKeyAFYBBUYMGIXDHK-UHFFFAOYSA-N
XLogP2.31
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride with MolForge

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Related Compounds

N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355151
N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide
CID 56579544
N-[(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25342791
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-phenoxyacetamide;hydrochloride
CID 119491118
N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25343255
4-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 46700486
N-(4-aminocyclohexyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119478059
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8734942
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenoxyacetamide
CID 110351364
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 124726818
N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide
CID 95300013

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride?
The IUPAC name of N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride (CID 119595934) is N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride?
The canonical SMILES for N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride is CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride?
The InChIKey is AFYBBUYMGIXDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-15(21)16-7-6-11-23(13-16)20(25)18(10-12-27-2)22-19(24)14-26-17-8-4-3-5-9-17;/h3-5,8-9,15-16,18H,6-7,10-14,21H2,1-2H3,(H,22,24);1H.
What are the key properties of N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride?
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride is sourced from PubChem (CID 119595934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).