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

C16H21NO3S — CID 61216696

IUPAC(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
SMILESCCOC1CCN(C(=O)c2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C16H21NO3S/c1-2-20-13-8-10-17(11-9-13)16(19)15-7-6-14(21-15)5-3-4-12-18/h6-7,13,18H,2,4,8-12H2,1H3
InChIKeyLOSUOWYNXHPZKC-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.12
Rot. Bonds4

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

(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone (PubChem CID 61216696) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
PubChem CID61216696
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
SMILESCCOC1CCN(C(=O)c2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C16H21NO3S/c1-2-20-13-8-10-17(11-9-13)16(19)15-7-6-14(21-15)5-3-4-12-18/h6-7,13,18H,2,4,8-12H2,1H3
InChIKeyLOSUOWYNXHPZKC-UHFFFAOYSA-N
XLogP2.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106837182
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-propylpiperidin-1-yl)methanone
CID 62206161
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
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61077090
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 61075998
[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
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407244
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 107458060
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537075

Frequently Asked Questions

What is the IUPAC name of (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone (CID 61216696) is (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone is CCOC1CCN(C(=O)c2ccc(C#CCCO)s2)CC1.
What is the InChIKey of (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is LOSUOWYNXHPZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-20-13-8-10-17(11-9-13)16(19)15-7-6-14(21-15)5-3-4-12-18/h6-7,13,18H,2,4,8-12H2,1H3.
What are the key properties of (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 307.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 61216696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).