1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

C16H23N3O3S — CID 95579695

IUPAC1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1
InChIInChI=1S/C16H23N3O3S/c1-13-2-3-14(11-17-13)10-16(20)19-7-5-18(6-8-19)15-4-9-23(21,22)12-15/h2-3,11,15H,4-10,12H2,1H3/t15-/m0/s1
InChIKeyDJSOWKAWVAQCFB-HNNXBMFYSA-N
MW337.45 g/mol
LogP0.26
Rot. Bonds3

About 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 95579695) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID95579695
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1
InChIInChI=1S/C16H23N3O3S/c1-13-2-3-14(11-17-13)10-16(20)19-7-5-18(6-8-19)15-4-9-23(21,22)12-15/h2-3,11,15H,4-10,12H2,1H3/t15-/m0/s1
InChIKeyDJSOWKAWVAQCFB-HNNXBMFYSA-N
XLogP0.26
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone with MolForge

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 134033973
2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 60594601
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 55385193
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 96558318
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
CID 47719992
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 96558238
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 119663814

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (CID 95579695) is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1.
What is the InChIKey of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is DJSOWKAWVAQCFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-13-2-3-14(11-17-13)10-16(20)19-7-5-18(6-8-19)15-4-9-23(21,22)12-15/h2-3,11,15H,4-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 337.45 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 95579695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).