[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone

C16H21NO3S — CID 107394275

IUPAC[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2ccc(C#CCCO)s2)C1
InChIInChI=1S/C16H21NO3S/c1-16(20-2)9-5-10-17(12-16)15(19)14-8-7-13(21-14)6-3-4-11-18/h7-8,18H,4-5,9-12H2,1-2H3
InChIKeyIBPIWFZNCLESAO-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.12
Rot. Bonds3

About [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone

[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone (PubChem CID 107394275) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
PubChem CID107394275
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2ccc(C#CCCO)s2)C1
InChIInChI=1S/C16H21NO3S/c1-16(20-2)9-5-10-17(12-16)15(19)14-8-7-13(21-14)6-3-4-11-18/h7-8,18H,4-5,9-12H2,1-2H3
InChIKeyIBPIWFZNCLESAO-UHFFFAOYSA-N
XLogP2.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.12
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 [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone (CID 107394275) is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone is COC1(C)CCCN(C(=O)c2ccc(C#CCCO)s2)C1.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is IBPIWFZNCLESAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(20-2)9-5-10-17(12-16)15(19)14-8-7-13(21-14)6-3-4-11-18/h7-8,18H,4-5,9-12H2,1-2H3.
What are the key properties of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 307.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107394275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).