[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

C16H21NO3S — CID 106837182

IUPAC[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C16H21NO3S/c1-12(19)13-7-9-17(10-8-13)16(20)15-6-5-14(21-15)4-2-3-11-18/h5-6,12-13,18-19H,3,7-11H2,1H3
InChIKeyZEMYOSXNGARWAR-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.72
Rot. Bonds3

About [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 106837182) 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]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID106837182
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C16H21NO3S/c1-12(19)13-7-9-17(10-8-13)16(20)15-6-5-14(21-15)4-2-3-11-18/h5-6,12-13,18-19H,3,7-11H2,1H3
InChIKeyZEMYOSXNGARWAR-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.72
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

[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-propylpiperidin-1-yl)methanone
CID 62206161
(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61216696
1-[4-[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 61075447
(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61076343
(4-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 61422006
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 61075998
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61077090
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 61439390
(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63605293
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 107458060
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407244
[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63175231

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 106837182) is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2ccc(C#CCCO)s2)CC1.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is ZEMYOSXNGARWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12(19)13-7-9-17(10-8-13)16(20)15-6-5-14(21-15)4-2-3-11-18/h5-6,12-13,18-19H,3,7-11H2,1H3.
What are the key properties of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 307.42 g/mol, XLogP of 1.72, 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-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 106837182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).