3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C16H24N2O2S — CID 164636045

IUPAC3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CNCCN2CCCC[C@@H]2CO)c1
InChIInChI=1S/C16H24N2O2S/c19-9-3-4-14-10-16(21-13-14)11-17-6-8-18-7-2-1-5-15(18)12-20/h10,13,15,17,19-20H,1-2,5-9,11-12H2/t15-/m1/s1
InChIKeyOLFOLTDRROFBSJ-OAHLLOKOSA-N
MW308.45 g/mol
LogP1.03
Rot. Bonds6

About 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 164636045) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID164636045
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CNCCN2CCCC[C@@H]2CO)c1
InChIInChI=1S/C16H24N2O2S/c19-9-3-4-14-10-16(21-13-14)11-17-6-8-18-7-2-1-5-15(18)12-20/h10,13,15,17,19-20H,1-2,5-9,11-12H2/t15-/m1/s1
InChIKeyOLFOLTDRROFBSJ-OAHLLOKOSA-N
XLogP1.03
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 164636045) is 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CNCCN2CCCC[C@@H]2CO)c1.
What is the InChIKey of 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is OLFOLTDRROFBSJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-9-3-4-14-10-16(21-13-14)11-17-6-8-18-7-2-1-5-15(18)12-20/h10,13,15,17,19-20H,1-2,5-9,11-12H2/t15-/m1/s1.
What are the key properties of 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 308.45 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 164636045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).