1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone

C16H24N2OS — CID 120817338

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone
SMILESCSC(C(=O)N1CCC(N)C(C)(C)C1)c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-16(2)11-18(10-9-13(16)17)15(19)14(20-3)12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3
InChIKeyBBOBSTHREYVHTJ-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.68
Rot. Bonds3

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone (PubChem CID 120817338) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone
PubChem CID120817338
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone
SMILESCSC(C(=O)N1CCC(N)C(C)(C)C1)c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-16(2)11-18(10-9-13(16)17)15(19)14(20-3)12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3
InChIKeyBBOBSTHREYVHTJ-UHFFFAOYSA-N
XLogP2.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone
CID 120819947
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone
CID 120818251
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
CID 120819474
(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
CID 124610291
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,3-dihydroindol-1-yl)-2-phenylethanone
CID 120818052
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-2-ylpropan-1-one
CID 120819721
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,3-dihydroindol-1-yl)-2-phenylethanone;dihydrochloride
CID 120818051
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120819720
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenoxy)-2-phenylethanone
CID 120817416
4-amino-3,3-dimethyl-N-phenylpiperidine-1-carboxamide
CID 115269781
1-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120814480

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone (CID 120817338) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone is CSC(C(=O)N1CCC(N)C(C)(C)C1)c1ccccc1.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone?
The InChIKey is BBOBSTHREYVHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-16(2)11-18(10-9-13(16)17)15(19)14(20-3)12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone has a molecular weight of 292.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone is sourced from PubChem (CID 120817338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).