1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C16H24N4O2S — CID 70712392

IUPAC1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCC(O)(CN2CCCC2)C1
InChIInChI=1S/C16H24N4O2S/c21-14(11-23-15-17-6-4-7-18-15)20-10-3-5-16(22,13-20)12-19-8-1-2-9-19/h4,6-7,22H,1-3,5,8-13H2
InChIKeyGKMUIPXJTUXCQD-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.02
Rot. Bonds5

About 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 70712392) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID70712392
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCC(O)(CN2CCCC2)C1
InChIInChI=1S/C16H24N4O2S/c21-14(11-23-15-17-6-4-7-18-15)20-10-3-5-16(22,13-20)12-19-8-1-2-9-19/h4,6-7,22H,1-3,5,8-13H2
InChIKeyGKMUIPXJTUXCQD-UHFFFAOYSA-N
XLogP1.02
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 70712392) is 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCCC(O)(CN2CCCC2)C1.
What is the InChIKey of 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is GKMUIPXJTUXCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c21-14(11-23-15-17-6-4-7-18-15)20-10-3-5-16(22,13-20)12-19-8-1-2-9-19/h4,6-7,22H,1-3,5,8-13H2.
What are the key properties of 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 336.46 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 70712392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).