[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone

C16H21NO3S — CID 107228516

IUPAC[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(CCO)C2)sc1C#CCO
InChIInChI=1S/C16H21NO3S/c1-12-10-15(21-14(12)5-3-8-18)16(20)17-7-2-4-13(11-17)6-9-19/h10,13,18-19H,2,4,6-9,11H2,1H3
InChIKeyBENDWIONKIOSPR-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.63
Rot. Bonds3

About [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone

[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone (PubChem CID 107228516) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
PubChem CID107228516
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(CCO)C2)sc1C#CCO
InChIInChI=1S/C16H21NO3S/c1-12-10-15(21-14(12)5-3-8-18)16(20)17-7-2-4-13(11-17)6-9-19/h10,13,18-19H,2,4,6-9,11H2,1H3
InChIKeyBENDWIONKIOSPR-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 79981421
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 79982089
[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 79989780
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 79982227
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 65238887
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]piperidine-2-carboxamide
CID 79978488
[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 79975418
N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79977994
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 79981345
(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 79977177
N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976966
(2,6-dimethylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855483

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone?
The IUPAC name of [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone (CID 107228516) is [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone is Cc1cc(C(=O)N2CCCC(CCO)C2)sc1C#CCO.
What is the InChIKey of [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone?
The InChIKey is BENDWIONKIOSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-10-15(21-14(12)5-3-8-18)16(20)17-7-2-4-13(11-17)6-9-19/h10,13,18-19H,2,4,6-9,11H2,1H3.
What are the key properties of [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone?
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone has a molecular weight of 307.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone is sourced from PubChem (CID 107228516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).