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

C16H21NO2S — CID 61076343

IUPAC(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
SMILESCCC1CCCN(C(=O)c2ccc(C#CCCO)s2)C1
InChIInChI=1S/C16H21NO2S/c1-2-13-6-5-10-17(12-13)16(19)15-9-8-14(20-15)7-3-4-11-18/h8-9,13,18H,2,4-6,10-12H2,1H3
InChIKeyJSMBIVODFJMYTI-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.74
Rot. Bonds3

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

(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone (PubChem CID 61076343) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
PubChem CID61076343
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
SMILESCCC1CCCN(C(=O)c2ccc(C#CCCO)s2)C1
InChIInChI=1S/C16H21NO2S/c1-2-13-6-5-10-17(12-13)16(19)15-9-8-14(20-15)7-3-4-11-18/h8-9,13,18H,2,4-6,10-12H2,1H3
InChIKeyJSMBIVODFJMYTI-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-(3-hydroxypiperidin-1-yl)methanone
CID 61439390
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-propylpiperidin-1-yl)methanone
CID 62206161
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61077090
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106837182
(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63605293
1-[4-[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 61075447
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 61075998
(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61216696
(4-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 61422006
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407244
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 79696818

Frequently Asked Questions

What is the IUPAC name of (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone (CID 61076343) is (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone is CCC1CCCN(C(=O)c2ccc(C#CCCO)s2)C1.
What is the InChIKey of (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is JSMBIVODFJMYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-13-6-5-10-17(12-13)16(19)15-9-8-14(20-15)7-3-4-11-18/h8-9,13,18H,2,4-6,10-12H2,1H3.
What are the key properties of (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 291.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 61076343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).