4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one

C14H22N2OS — CID 63163843

IUPAC4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESCN(C)C1CCN(CCCC(=O)c2cccs2)C1
InChIInChI=1S/C14H22N2OS/c1-15(2)12-7-9-16(11-12)8-3-5-13(17)14-6-4-10-18-14/h4,6,10,12H,3,5,7-9,11H2,1-2H3
InChIKeyWKZVQNVPFCRKHV-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.35
Rot. Bonds6

About 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one

4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one (PubChem CID 63163843) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
PubChem CID63163843
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESCN(C)C1CCN(CCCC(=O)c2cccs2)C1
InChIInChI=1S/C14H22N2OS/c1-15(2)12-7-9-16(11-12)8-3-5-13(17)14-6-4-10-18-14/h4,6,10,12H,3,5,7-9,11H2,1-2H3
InChIKeyWKZVQNVPFCRKHV-UHFFFAOYSA-N
XLogP2.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
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-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
4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 60688496
4-[3-(2-hydroxyethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 107228085
4-(4-butan-2-ylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 62773651
1-thiophen-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 62968235
3-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
CID 94270119
1-methyl-3-(4-oxo-4-thiophen-2-ylbutyl)imidazolidin-2-one
CID 62491674
4-(4-oxo-4-thiophen-2-ylbutyl)piperazin-2-one
CID 60692143
3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one;dihydrochloride
CID 12739150
3-thiomorpholin-4-yl-1-thiophen-2-ylpropan-1-one
CID 170859322

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one (CID 63163843) is 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one is CN(C)C1CCN(CCCC(=O)c2cccs2)C1.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is WKZVQNVPFCRKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-15(2)12-7-9-16(11-12)8-3-5-13(17)14-6-4-10-18-14/h4,6,10,12H,3,5,7-9,11H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one?
4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 266.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 63163843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).