3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one

C16H23ClN2O2S — CID 45234416

IUPAC3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
SMILESO=C1N(CC2CCC2)CCCC1(O)CNCc1ccc(Cl)s1
InChIInChI=1S/C16H23ClN2O2S/c17-14-6-5-13(22-14)9-18-11-16(21)7-2-8-19(15(16)20)10-12-3-1-4-12/h5-6,12,18,21H,1-4,7-11H2
InChIKeyZLLMVMOQTYHFMD-UHFFFAOYSA-N
MW342.89 g/mol
LogP2.64
Rot. Bonds6

About 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one

3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one (PubChem CID 45234416) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
PubChem CID45234416
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC Name3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
SMILESO=C1N(CC2CCC2)CCCC1(O)CNCc1ccc(Cl)s1
InChIInChI=1S/C16H23ClN2O2S/c17-14-6-5-13(22-14)9-18-11-16(21)7-2-8-19(15(16)20)10-12-3-1-4-12/h5-6,12,18,21H,1-4,7-11H2
InChIKeyZLLMVMOQTYHFMD-UHFFFAOYSA-N
XLogP2.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one (CID 45234416) is 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one is O=C1N(CC2CCC2)CCCC1(O)CNCc1ccc(Cl)s1.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one?
The InChIKey is ZLLMVMOQTYHFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c17-14-6-5-13(22-14)9-18-11-16(21)7-2-8-19(15(16)20)10-12-3-1-4-12/h5-6,12,18,21H,1-4,7-11H2.
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one?
3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one has a molecular weight of 342.89 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45234416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).