4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one

C14H21NO2S — CID 60688496

IUPAC4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1CCCC(CO)C1)c1cccs1
InChIInChI=1S/C14H21NO2S/c16-11-12-4-1-7-15(10-12)8-2-5-13(17)14-6-3-9-18-14/h3,6,9,12,16H,1-2,4-5,7-8,10-11H2
InChIKeyYNVVCBGLDLYSND-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.42
Rot. Bonds6

About 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one

4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one (PubChem CID 60688496) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
PubChem CID60688496
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1CCCC(CO)C1)c1cccs1
InChIInChI=1S/C14H21NO2S/c16-11-12-4-1-7-15(10-12)8-2-5-13(17)14-6-3-9-18-14/h3,6,9,12,16H,1-2,4-5,7-8,10-11H2
InChIKeyYNVVCBGLDLYSND-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 112626449
4-[3-(2-hydroxyethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 107228085
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
CID 86325588
4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 63163843
4-(3-methoxy-4-methylpiperidin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 102960564
4-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 43229376
2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
1-thiophen-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 62968235
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 43422304
4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 15598960
[(3S)-1-(3-phenylpropyl)piperidin-3-yl]methanol
CID 10966412
5-[3-(hydroxymethyl)piperidin-1-yl]pentan-1-ol
CID 62229344

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one (CID 60688496) is 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one is O=C(CCCN1CCCC(CO)C1)c1cccs1.
What is the InChIKey of 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is YNVVCBGLDLYSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-11-12-4-1-7-15(10-12)8-2-5-13(17)14-6-3-9-18-14/h3,6,9,12,16H,1-2,4-5,7-8,10-11H2.
What are the key properties of 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one?
4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 267.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 60688496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).