1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone

C18H23N3OS — CID 96577965

IUPAC1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone
SMILESCSc1cccc(CC(=O)N2CCC[C@H](c3nccn3C)C2)c1
InChIInChI=1S/C18H23N3OS/c1-20-10-8-19-18(20)15-6-4-9-21(13-15)17(22)12-14-5-3-7-16(11-14)23-2/h3,5,7-8,10-11,15H,4,6,9,12-13H2,1-2H3/t15-/m0/s1
InChIKeyUKFNTEPPKSUHBS-HNNXBMFYSA-N
MW329.47 g/mol
LogP3.09
Rot. Bonds4

About 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone

1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone (PubChem CID 96577965) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone
PubChem CID96577965
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone
SMILESCSc1cccc(CC(=O)N2CCC[C@H](c3nccn3C)C2)c1
InChIInChI=1S/C18H23N3OS/c1-20-10-8-19-18(20)15-6-4-9-21(13-15)17(22)12-14-5-3-7-16(11-14)23-2/h3,5,7-8,10-11,15H,4,6,9,12-13H2,1-2H3/t15-/m0/s1
InChIKeyUKFNTEPPKSUHBS-HNNXBMFYSA-N
XLogP3.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-difluorophenyl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70747806
2-(4-methoxyphenyl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 96573896
1-[(3S)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 97134586
2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 97273820
1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 70725342
2-(3-methylphenyl)-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 72920585
2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70756196
2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 7451312
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 125156941
1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone
CID 123779401
2-(3-hydroxyphenyl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97275627
2-[2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-phenylcyclopent-2-en-1-one
CID 72884097

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone (CID 96577965) is 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone is CSc1cccc(CC(=O)N2CCC[C@H](c3nccn3C)C2)c1.
What is the InChIKey of 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone?
The InChIKey is UKFNTEPPKSUHBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-20-10-8-19-18(20)15-6-4-9-21(13-15)17(22)12-14-5-3-7-16(11-14)23-2/h3,5,7-8,10-11,15H,4,6,9,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone?
1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone has a molecular weight of 329.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 96577965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).