[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone

C15H19NO3S — CID 107394282

IUPAC[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2sccc2C#CCO)C1
InChIInChI=1S/C15H19NO3S/c1-15(19-2)7-4-8-16(11-15)14(18)13-12(5-3-9-17)6-10-20-13/h6,10,17H,4,7-9,11H2,1-2H3
InChIKeyPKZUGMOENKWHLJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.73
Rot. Bonds2

About [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone

[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone (PubChem CID 107394282) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
PubChem CID107394282
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2sccc2C#CCO)C1
InChIInChI=1S/C15H19NO3S/c1-15(19-2)7-4-8-16(11-15)14(18)13-12(5-3-9-17)6-10-20-13/h6,10,17H,4,7-9,11H2,1-2H3
InChIKeyPKZUGMOENKWHLJ-UHFFFAOYSA-N
XLogP1.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone (CID 107394282) is [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone is COC1(C)CCCN(C(=O)c2sccc2C#CCO)C1.
What is the InChIKey of [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is PKZUGMOENKWHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(19-2)7-4-8-16(11-15)14(18)13-12(5-3-9-17)6-10-20-13/h6,10,17H,4,7-9,11H2,1-2H3.
What are the key properties of [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 293.39 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107394282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).