[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C14H15NO3S — CID 79696380

IUPAC[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1csc(C#CCO)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C14H15NO3S/c16-5-1-2-13-6-10(9-19-13)14(17)15-7-11-3-4-12(8-15)18-11/h6,9,11-12,16H,3-5,7-8H2
InChIKeyYKIJIWUVMHQLOW-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.10
Rot. Bonds1

About [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 79696380) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID79696380
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1csc(C#CCO)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C14H15NO3S/c16-5-1-2-13-6-10(9-19-13)14(17)15-7-11-3-4-12(8-15)18-11/h6,9,11-12,16H,3-5,7-8H2
InChIKeyYKIJIWUVMHQLOW-UHFFFAOYSA-N
XLogP1.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.10
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

(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79696793
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
1-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]piperidine-4-carboxamide
CID 79692820
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79915673
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745170
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylpiperidin-1-yl)methanone
CID 79696297
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 115561120
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935056
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935049
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
CID 79690949
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 107225221

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 79696380) is [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1csc(C#CCO)c1)N1CC2CCC(C1)O2.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is YKIJIWUVMHQLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c16-5-1-2-13-6-10(9-19-13)14(17)15-7-11-3-4-12(8-15)18-11/h6,9,11-12,16H,3-5,7-8H2.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 277.34 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 79696380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).