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

C14H17NO3S — CID 61439390

IUPAC[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(C#CCCO)s1)N1CCCC(O)C1
InChIInChI=1S/C14H17NO3S/c16-9-2-1-5-12-6-7-13(19-12)14(18)15-8-3-4-11(17)10-15/h6-7,11,16-17H,2-4,8-10H2
InChIKeyTUYLTFZAOFTOBD-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.08
Rot. Bonds2

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

[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 61439390) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID61439390
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(C#CCCO)s1)N1CCCC(O)C1
InChIInChI=1S/C14H17NO3S/c16-9-2-1-5-12-6-7-13(19-12)14(18)15-8-3-4-11(17)10-15/h6-7,11,16-17H,2-4,8-10H2
InChIKeyTUYLTFZAOFTOBD-UHFFFAOYSA-N
XLogP1.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.08
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-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61076343
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 79981421
1-[4-[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 61075447
(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
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 61075998
(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
[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
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394275
(5-ethylthiophen-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224288

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone (CID 61439390) is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(C#CCCO)s1)N1CCCC(O)C1.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is TUYLTFZAOFTOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-9-2-1-5-12-6-7-13(19-12)14(18)15-8-3-4-11(17)10-15/h6-7,11,16-17H,2-4,8-10H2.
What are the key properties of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone?
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 279.36 g/mol, XLogP of 1.08, 2 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]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 61439390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).