1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride

C15H23ClN2OS — CID 119560859

IUPAC1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
SMILESCNC1CCN(C(=O)CSc2ccccc2C)CC1.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-12-5-3-4-6-14(12)19-11-15(18)17-9-7-13(16-2)8-10-17;/h3-6,13,16H,7-11H2,1-2H3;1H
InChIKeyFAASHQKBVUJFHX-UHFFFAOYSA-N
MW314.88 g/mol
LogP2.72
Rot. Bonds4

About 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride

1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride (PubChem CID 119560859) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
PubChem CID119560859
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
SMILESCNC1CCN(C(=O)CSc2ccccc2C)CC1.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-12-5-3-4-6-14(12)19-11-15(18)17-9-7-13(16-2)8-10-17;/h3-6,13,16H,7-11H2,1-2H3;1H
InChIKeyFAASHQKBVUJFHX-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 95714495
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
1-[4-(methylamino)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 119563055
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid
CID 43521252
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
4-methyl-1-[4-(methylamino)piperidin-1-yl]-3-phenylpentan-1-one;hydrochloride
CID 119560060
4-hydroxy-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119250894
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118770415

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride (CID 119560859) is 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride is CNC1CCN(C(=O)CSc2ccccc2C)CC1.Cl.
What is the InChIKey of 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The InChIKey is FAASHQKBVUJFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c1-12-5-3-4-6-14(12)19-11-15(18)17-9-7-13(16-2)8-10-17;/h3-6,13,16H,7-11H2,1-2H3;1H.
What are the key properties of 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119560859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).