4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol

C16H23NO2S — CID 107394523

IUPAC4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol
SMILESCOC1(C)CCCN(Cc2ccc(C#CCCO)s2)C1
InChIInChI=1S/C16H23NO2S/c1-16(19-2)9-5-10-17(13-16)12-15-8-7-14(20-15)6-3-4-11-18/h7-8,18H,4-5,9-13H2,1-2H3
InChIKeyCVPHUSUYVXFMAP-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.48
Rot. Bonds4

About 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol

4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol (PubChem CID 107394523) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol
PubChem CID107394523
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol
SMILESCOC1(C)CCCN(Cc2ccc(C#CCCO)s2)C1
InChIInChI=1S/C16H23NO2S/c1-16(19-2)9-5-10-17(13-16)12-15-8-7-14(20-15)6-3-4-11-18/h7-8,18H,4-5,9-13H2,1-2H3
InChIKeyCVPHUSUYVXFMAP-UHFFFAOYSA-N
XLogP2.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.48
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 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol (CID 107394523) is 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol is COC1(C)CCCN(Cc2ccc(C#CCCO)s2)C1.
What is the InChIKey of 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol?
The InChIKey is CVPHUSUYVXFMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-16(19-2)9-5-10-17(13-16)12-15-8-7-14(20-15)6-3-4-11-18/h7-8,18H,4-5,9-13H2,1-2H3.
What are the key properties of 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol?
4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol has a molecular weight of 293.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 107394523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).