(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one

C18H28N2O2S — CID 119313281

IUPAC(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCOc1ccc(CC2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1
InChIInChI=1S/C18H28N2O2S/c1-22-16-5-3-14(4-6-16)13-15-7-10-20(11-8-15)18(21)17(19)9-12-23-2/h3-6,15,17H,7-13,19H2,1-2H3/t17-/m0/s1
InChIKeyVTUNGFJRLACIHZ-KRWDZBQOSA-N
MW336.50 g/mol
LogP2.56
Rot. Bonds7

About (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 119313281) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID119313281
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCOc1ccc(CC2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1
InChIInChI=1S/C18H28N2O2S/c1-22-16-5-3-14(4-6-16)13-15-7-10-20(11-8-15)18(21)17(19)9-12-23-2/h3-6,15,17H,7-13,19H2,1-2H3/t17-/m0/s1
InChIKeyVTUNGFJRLACIHZ-KRWDZBQOSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119765846
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
1-(2-aminopentanoyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 119309434
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2R)-2-amino-3-hydroxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one
CID 142480196
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propanamide
CID 47091693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 119313281) is (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one is COc1ccc(CC2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1.
What is the InChIKey of (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is VTUNGFJRLACIHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-22-16-5-3-14(4-6-16)13-15-7-10-20(11-8-15)18(21)17(19)9-12-23-2/h3-6,15,17H,7-13,19H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 336.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119313281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).