1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C18H28N2O2S — CID 70726337

IUPAC1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCCC(O)(CN2CCCC2)C1
InChIInChI=1S/C18H28N2O2S/c21-17(8-3-6-16-7-4-13-23-16)20-12-5-9-18(22,15-20)14-19-10-1-2-11-19/h4,7,13,22H,1-3,5-6,8-12,14-15H2
InChIKeyOZFRSEBKVHKKMY-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.52
Rot. Bonds6

About 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 70726337) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID70726337
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCCC(O)(CN2CCCC2)C1
InChIInChI=1S/C18H28N2O2S/c21-17(8-3-6-16-7-4-13-23-16)20-12-5-9-18(22,15-20)14-19-10-1-2-11-19/h4,7,13,22H,1-3,5-6,8-12,14-15H2
InChIKeyOZFRSEBKVHKKMY-UHFFFAOYSA-N
XLogP2.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 70726337) is 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCCC(O)(CN2CCCC2)C1.
What is the InChIKey of 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is OZFRSEBKVHKKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c21-17(8-3-6-16-7-4-13-23-16)20-12-5-9-18(22,15-20)14-19-10-1-2-11-19/h4,7,13,22H,1-3,5-6,8-12,14-15H2.
What are the key properties of 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 336.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 70726337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).