2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C14H20N4O3S — CID 94874916

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20N4O3S/c19-13(10-12-2-9-22(20,21)11-12)17-5-7-18(8-6-17)14-15-3-1-4-16-14/h1,3-4,12H,2,5-11H2/t12-/m1/s1
InChIKeyARDFQGMTPVKSNK-GFCCVEGCSA-N
MW324.41 g/mol
LogP-0.05
Rot. Bonds3

About 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 94874916) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID94874916
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20N4O3S/c19-13(10-12-2-9-22(20,21)11-12)17-5-7-18(8-6-17)14-15-3-1-4-16-14/h1,3-4,12H,2,5-11H2/t12-/m1/s1
InChIKeyARDFQGMTPVKSNK-GFCCVEGCSA-N
XLogP-0.05
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 94874916) is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(C[C@H]1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ARDFQGMTPVKSNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N4O3S/c19-13(10-12-2-9-22(20,21)11-12)17-5-7-18(8-6-17)14-15-3-1-4-16-14/h1,3-4,12H,2,5-11H2/t12-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 324.41 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 94874916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).