3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one

C20H26N2O2S — CID 56704775

IUPAC3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
SMILESCc1ccc(CNCC2(O)CCCN(CCc3ccccc3)C2=O)s1
InChIInChI=1S/C20H26N2O2S/c1-16-8-9-18(25-16)14-21-15-20(24)11-5-12-22(19(20)23)13-10-17-6-3-2-4-7-17/h2-4,6-9,21,24H,5,10-15H2,1H3
InChIKeyNDWBYSKLGSFMOO-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.74
Rot. Bonds7

About 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one

3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one (PubChem CID 56704775) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
PubChem CID56704775
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
SMILESCc1ccc(CNCC2(O)CCCN(CCc3ccccc3)C2=O)s1
InChIInChI=1S/C20H26N2O2S/c1-16-8-9-18(25-16)14-21-15-20(24)11-5-12-22(19(20)23)13-10-17-6-3-2-4-7-17/h2-4,6-9,21,24H,5,10-15H2,1H3
InChIKeyNDWBYSKLGSFMOO-UHFFFAOYSA-N
XLogP2.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The IUPAC name of 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one (CID 56704775) is 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one.
What is the SMILES notation for 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The canonical SMILES for 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one is Cc1ccc(CNCC2(O)CCCN(CCc3ccccc3)C2=O)s1.
What is the InChIKey of 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The InChIKey is NDWBYSKLGSFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-16-8-9-18(25-16)14-21-15-20(24)11-5-12-22(19(20)23)13-10-17-6-3-2-4-7-17/h2-4,6-9,21,24H,5,10-15H2,1H3.
What are the key properties of 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one?
3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one has a molecular weight of 358.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one is sourced from PubChem (CID 56704775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).