[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

C15H19NO3S — CID 79696818

IUPAC[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1csc(C#CCCO)c1)N1CCCC(CO)C1
InChIInChI=1S/C15H19NO3S/c17-7-2-1-5-14-8-13(11-20-14)15(19)16-6-3-4-12(9-16)10-18/h8,11-12,17-18H,2-4,6-7,9-10H2
InChIKeyKNYPPPLGNFDOQA-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.33
Rot. Bonds3

About [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 79696818) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID79696818
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1csc(C#CCCO)c1)N1CCCC(CO)C1
InChIInChI=1S/C15H19NO3S/c17-7-2-1-5-14-8-13(11-20-14)15(19)16-6-3-4-12(9-16)10-18/h8,11-12,17-18H,2-4,6-7,9-10H2
InChIKeyKNYPPPLGNFDOQA-UHFFFAOYSA-N
XLogP1.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 115561120
(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79695902
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891752
(2-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696616
(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61076343
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935049
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
CID 79690949
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione
CID 79696108
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66484784
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79915673

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 79696818) is [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1csc(C#CCCO)c1)N1CCCC(CO)C1.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is KNYPPPLGNFDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-7-2-1-5-14-8-13(11-20-14)15(19)16-6-3-4-12(9-16)10-18/h8,11-12,17-18H,2-4,6-7,9-10H2.
What are the key properties of [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 293.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 79696818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).