2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride

C12H25ClN2OS — CID 119493378

IUPAC2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCNC1CCCN(C(=O)CSC(C)(C)C)C1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-12(2,3)16-9-11(15)14-7-5-6-10(8-14)13-4;/h10,13H,5-9H2,1-4H3;1H
InChIKeyZKTUHSSKLRNLNP-UHFFFAOYSA-N
MW280.86 g/mol
LogP2.15
Rot. Bonds3

About 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride

2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119493378) has the molecular formula C12H25ClN2OS and a molecular weight of 280.86 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119493378
Molecular FormulaC12H25ClN2OS
Molecular Weight280.86 g/mol
Exact Mass280.14
IUPAC Name2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCNC1CCCN(C(=O)CSC(C)(C)C)C1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-12(2,3)16-9-11(15)14-7-5-6-10(8-14)13-4;/h10,13H,5-9H2,1-4H3;1H
InChIKeyZKTUHSSKLRNLNP-UHFFFAOYSA-N
XLogP2.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.86
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 94475711
3,3,3-trifluoro-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490768
3-cyclopentyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119260323
2-chloro-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 58168404
2-cyclopentyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260330
2-cyclobutyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119488548
2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 55064897
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
1-[(3S)-3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 172646124
3-(1-acetylpiperidin-4-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492272
1-[3-(methylamino)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione;hydrochloride
CID 119493333
N-tert-butyl-3-(methylamino)piperidine-1-carboxamide
CID 62536561

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride (CID 119493378) is 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride is CNC1CCCN(C(=O)CSC(C)(C)C)C1.Cl.
What is the InChIKey of 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is ZKTUHSSKLRNLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-12(2,3)16-9-11(15)14-7-5-6-10(8-14)13-4;/h10,13H,5-9H2,1-4H3;1H.
What are the key properties of 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 280.86 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119493378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).