1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone

C12H19N3OS — CID 70710411

IUPAC1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(c2nccn2C)C1
InChIInChI=1S/C12H19N3OS/c1-14-7-5-13-12(14)10-4-3-6-15(8-10)11(16)9-17-2/h5,7,10H,3-4,6,8-9H2,1-2H3
InChIKeyGHBWCCCTBFEBGQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.49
Rot. Bonds3

About 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone

1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 70710411) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID70710411
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(c2nccn2C)C1
InChIInChI=1S/C12H19N3OS/c1-14-7-5-13-12(14)10-4-3-6-15(8-10)11(16)9-17-2/h5,7,10H,3-4,6,8-9H2,1-2H3
InChIKeyGHBWCCCTBFEBGQ-UHFFFAOYSA-N
XLogP1.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Imidazol-1-ylpiperidin-1-yl)-3-methylsulfanylpropan-1-one
CID 53595147
1-[4-[(1-Methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one
CID 53614030
2-Methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 56779778
3-(1H-imidazol-1-ylmethyl)-1-[3-(methylthio)propyl]piperidine
CID 56919351
3-(1H-imidazol-2-yl)-1-[3-(methylthio)propanoyl]piperidine
CID 70723520
1-{[(cyclopropylmethyl)thio]acetyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
CID 70784281
N,N-dimethyl-2-(2-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine
CID 72898928
1-[3-[3-[(2-Methylimidazol-1-yl)methyl]piperidine-1-carbonyl]azetidin-1-yl]ethanone
CID 110246353
1-[3-[(1-Methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 110269228
1-(2,6-Dimethylpiperidin-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 4548905
1-[4-[(2-Ethylimidazol-1-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 56724024
1-(4-((1H-imidazol-1-yl)methyl)piperidin-1-yl)-2-(cyclopentylthio)ethanone
CID 56763949

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone (CID 70710411) is 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(c2nccn2C)C1.
What is the InChIKey of 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is GHBWCCCTBFEBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-14-7-5-13-12(14)10-4-3-6-15(8-10)11(16)9-17-2/h5,7,10H,3-4,6,8-9H2,1-2H3.
What are the key properties of 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 253.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 70710411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).