(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone

C14H17NO3S — CID 114680666

IUPAC(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
SMILESCC1CN(C(=O)c2csc(C#CCO)c2)CCC1O
InChIInChI=1S/C14H17NO3S/c1-10-8-15(5-4-13(10)17)14(18)11-7-12(19-9-11)3-2-6-16/h7,9-10,13,16-17H,4-6,8H2,1H3
InChIKeyDXWIOWSWVJCMHS-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.93
Rot. Bonds1

About (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone

(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone (PubChem CID 114680666) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
PubChem CID114680666
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
SMILESCC1CN(C(=O)c2csc(C#CCO)c2)CCC1O
InChIInChI=1S/C14H17NO3S/c1-10-8-15(5-4-13(10)17)14(18)11-7-12(19-9-11)3-2-6-16/h7,9-10,13,16-17H,4-6,8H2,1H3
InChIKeyDXWIOWSWVJCMHS-UHFFFAOYSA-N
XLogP0.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.93
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-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79696793
1-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]piperidine-4-carboxamide
CID 79692820
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 79696380
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylpiperidin-1-yl)methanone
CID 79696297
(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone
CID 114680672
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-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
CID 79690949
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79683949
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 79684116
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745170

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone (CID 114680666) is (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone.
What is the SMILES notation for (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The canonical SMILES for (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone is CC1CN(C(=O)c2csc(C#CCO)c2)CCC1O.
What is the InChIKey of (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The InChIKey is DXWIOWSWVJCMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-8-15(5-4-13(10)17)14(18)11-7-12(19-9-11)3-2-6-16/h7,9-10,13,16-17H,4-6,8H2,1H3.
What are the key properties of (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone has a molecular weight of 279.36 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone is sourced from PubChem (CID 114680666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).