1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone

C15H21BrN2OS — CID 119373841

IUPAC1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone
SMILESCc1cc(SCC(=O)N2CCC(N)CC2)c(C)cc1Br
InChIInChI=1S/C15H21BrN2OS/c1-10-8-14(11(2)7-13(10)16)20-9-15(19)18-5-3-12(17)4-6-18/h7-8,12H,3-6,9,17H2,1-2H3
InChIKeyOKAGHCAKWJHTSA-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.11
Rot. Bonds3

About 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone

1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone (PubChem CID 119373841) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone
PubChem CID119373841
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone
SMILESCc1cc(SCC(=O)N2CCC(N)CC2)c(C)cc1Br
InChIInChI=1S/C15H21BrN2OS/c1-10-8-14(11(2)7-13(10)16)20-9-15(19)18-5-3-12(17)4-6-18/h7-8,12H,3-6,9,17H2,1-2H3
InChIKeyOKAGHCAKWJHTSA-UHFFFAOYSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone
CID 56537890
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822
4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione
CID 66083792
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 119415276
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone
CID 60558281
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one
CID 62045580
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120659643
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120808758
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56533047
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 43303092

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone (CID 119373841) is 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone is Cc1cc(SCC(=O)N2CCC(N)CC2)c(C)cc1Br.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone?
The InChIKey is OKAGHCAKWJHTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-10-8-14(11(2)7-13(10)16)20-9-15(19)18-5-3-12(17)4-6-18/h7-8,12H,3-6,9,17H2,1-2H3.
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone?
1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone has a molecular weight of 357.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone is sourced from PubChem (CID 119373841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).