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

C15H19NO3S — CID 79981421

IUPAC[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(O)C2)sc1C#CCCO
InChIInChI=1S/C15H19NO3S/c1-11-9-14(20-13(11)6-2-3-8-17)15(19)16-7-4-5-12(18)10-16/h9,12,17-18H,3-5,7-8,10H2,1H3
InChIKeyHEOYKGCGQNTHPV-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.39
Rot. Bonds2

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

[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 79981421) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID79981421
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(O)C2)sc1C#CCCO
InChIInChI=1S/C15H19NO3S/c1-11-9-14(20-13(11)6-2-3-8-17)15(19)16-7-4-5-12(18)10-16/h9,12,17-18H,3-5,7-8,10H2,1H3
InChIKeyHEOYKGCGQNTHPV-UHFFFAOYSA-N
XLogP1.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.39
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-methylpyrrolidin-1-yl)methanone
CID 79982089
(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
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 61439390
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone
CID 79989536
[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-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61076343
N-(2-cyclopentylethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977338
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide
CID 79990009
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]piperidine-2-carboxamide
CID 79978488

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone (CID 79981421) is [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone is Cc1cc(C(=O)N2CCCC(O)C2)sc1C#CCCO.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is HEOYKGCGQNTHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-9-14(20-13(11)6-2-3-8-17)15(19)16-7-4-5-12(18)10-16/h9,12,17-18H,3-5,7-8,10H2,1H3.
What are the key properties of [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone?
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 293.39 g/mol, XLogP of 1.39, 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)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 79981421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).