[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C15H19NO3S — CID 63798506

IUPAC[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1sccc1C#CCCO)N1CCC(CO)CC1
InChIInChI=1S/C15H19NO3S/c17-9-2-1-3-13-6-10-20-14(13)15(19)16-7-4-12(11-18)5-8-16/h6,10,12,17-18H,2,4-5,7-9,11H2
InChIKeyQYGQWSMPVNUOAD-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.33
Rot. Bonds3

About [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 63798506) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID63798506
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1sccc1C#CCCO)N1CCC(CO)CC1
InChIInChI=1S/C15H19NO3S/c17-9-2-1-3-13-6-10-20-14(13)15(19)16-7-4-12(11-18)5-8-16/h6,10,12,17-18H,2,4-5,7-9,11H2
InChIKeyQYGQWSMPVNUOAD-UHFFFAOYSA-N
XLogP1.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.33
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-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile
CID 79676552
(2,2-dimethylmorpholin-4-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63798502
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-3-yl)thiophene-2-carboxamide
CID 63796588
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537061
N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 114505804
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797094
4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione
CID 66073922
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966486
N-(1-cyclopropylbutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63995980

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 63798506) is [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1sccc1C#CCCO)N1CCC(CO)CC1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is QYGQWSMPVNUOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-9-2-1-3-13-6-10-20-14(13)15(19)16-7-4-12(11-18)5-8-16/h6,10,12,17-18H,2,4-5,7-9,11H2.
What are the key properties of [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 293.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63798506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).