1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one

C18H28N2O2S — CID 72854215

IUPAC1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1C[C@H](CO)C[C@H](CN2CCCC2)C1
InChIInChI=1S/C18H28N2O2S/c21-13-17-9-16(10-19-6-1-2-7-19)11-20(12-17)18(22)4-3-15-5-8-23-14-15/h5,8,14,16-17,21H,1-4,6-7,9-13H2/t16-,17-/m1/s1
InChIKeyHEIHDJCCGJYYJT-IAGOWNOFSA-N
MW336.50 g/mol
LogP2.23
Rot. Bonds6

About 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 72854215) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID72854215
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1C[C@H](CO)C[C@H](CN2CCCC2)C1
InChIInChI=1S/C18H28N2O2S/c21-13-17-9-16(10-19-6-1-2-7-19)11-20(12-17)18(22)4-3-15-5-8-23-14-15/h5,8,14,16-17,21H,1-4,6-7,9-13H2/t16-,17-/m1/s1
InChIKeyHEIHDJCCGJYYJT-IAGOWNOFSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 72854215) is 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1C[C@H](CO)C[C@H](CN2CCCC2)C1.
What is the InChIKey of 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is HEIHDJCCGJYYJT-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28N2O2S/c21-13-17-9-16(10-19-6-1-2-7-19)11-20(12-17)18(22)4-3-15-5-8-23-14-15/h5,8,14,16-17,21H,1-4,6-7,9-13H2/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 336.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 72854215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).