1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone

C13H26N2OS — CID 119492055

IUPAC1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCNC1CCCN(C(=O)CSCCC(C)C)C1
InChIInChI=1S/C13H26N2OS/c1-11(2)6-8-17-10-13(16)15-7-4-5-12(9-15)14-3/h11-12,14H,4-10H2,1-3H3
InChIKeySTCRDHNEXQNHEO-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.98
Rot. Bonds6

About 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone

1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 119492055) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
PubChem CID119492055
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCNC1CCCN(C(=O)CSCCC(C)C)C1
InChIInChI=1S/C13H26N2OS/c1-11(2)6-8-17-10-13(16)15-7-4-5-12(9-15)14-3/h11-12,14H,4-10H2,1-3H3
InChIKeySTCRDHNEXQNHEO-UHFFFAOYSA-N
XLogP1.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone 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-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
CID 119397784
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 111694911
1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 94475711
2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493378
2-chloro-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 58168404
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119647236
(3S)-3-(methylamino)-N-propan-2-ylpiperidine-1-carboxamide
CID 94475900
1-[3-(methylamino)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone
CID 119491030
2-cyclobutyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119488548
2-cyclopentyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260330

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone (CID 119492055) is 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone is CNC1CCCN(C(=O)CSCCC(C)C)C1.
What is the InChIKey of 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is STCRDHNEXQNHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(2)6-8-17-10-13(16)15-7-4-5-12(9-15)14-3/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 258.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 119492055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).