[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

C18H27N5O3S — CID 94040018

IUPAC[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(c2ncccn2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H27N5O3S/c24-17(15-3-1-7-23(13-15)18-19-5-2-6-20-18)22-10-8-21(9-11-22)16-4-12-27(25,26)14-16/h2,5-6,15-16H,1,3-4,7-14H2/t15-,16-/m1/s1
InChIKeyHJWQGNKCQROOEN-HZPDHXFCSA-N
MW393.51 g/mol
LogP0.02
Rot. Bonds3

About [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone (PubChem CID 94040018) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
PubChem CID94040018
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(c2ncccn2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H27N5O3S/c24-17(15-3-1-7-23(13-15)18-19-5-2-6-20-18)22-10-8-21(9-11-22)16-4-12-27(25,26)14-16/h2,5-6,15-16H,1,3-4,7-14H2/t15-,16-/m1/s1
InChIKeyHJWQGNKCQROOEN-HZPDHXFCSA-N
XLogP0.02
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The IUPAC name of [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone (CID 94040018) is [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The canonical SMILES for [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone is O=C([C@@H]1CCCN(c2ncccn2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The InChIKey is HJWQGNKCQROOEN-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27N5O3S/c24-17(15-3-1-7-23(13-15)18-19-5-2-6-20-18)22-10-8-21(9-11-22)16-4-12-27(25,26)14-16/h2,5-6,15-16H,1,3-4,7-14H2/t15-,16-/m1/s1.
What are the key properties of [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone has a molecular weight of 393.51 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone is sourced from PubChem (CID 94040018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).