3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one

C18H21FN2OS — CID 71510824

IUPAC3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
SMILESCC1CN(C(=O)CC(c2ccc(F)cc2)c2cccs2)CCN1
InChIInChI=1S/C18H21FN2OS/c1-13-12-21(9-8-20-13)18(22)11-16(17-3-2-10-23-17)14-4-6-15(19)7-5-14/h2-7,10,13,16,20H,8-9,11-12H2,1H3
InChIKeyNMZLFZCDIWPLEM-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.23
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one

3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one (PubChem CID 71510824) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
PubChem CID71510824
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC Name3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
SMILESCC1CN(C(=O)CC(c2ccc(F)cc2)c2cccs2)CCN1
InChIInChI=1S/C18H21FN2OS/c1-13-12-21(9-8-20-13)18(22)11-16(17-3-2-10-23-17)14-4-6-15(19)7-5-14/h2-7,10,13,16,20H,8-9,11-12H2,1H3
InChIKeyNMZLFZCDIWPLEM-UHFFFAOYSA-N
XLogP3.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 71510684
3-(4-fluorophenyl)-1-(2-methylmorpholin-4-yl)-3-thiophen-2-ylpropan-1-one
CID 71510686
[3-(3-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119578761
(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
CID 124620623
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
1-(3-methylpiperazin-1-yl)-3-pyridin-4-ylbutan-1-one
CID 122147864
3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119579126
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120903
3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)
CID 144552270
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145
1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119576666

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one (CID 71510824) is 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one is CC1CN(C(=O)CC(c2ccc(F)cc2)c2cccs2)CCN1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is NMZLFZCDIWPLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c1-13-12-21(9-8-20-13)18(22)11-16(17-3-2-10-23-17)14-4-6-15(19)7-5-14/h2-7,10,13,16,20H,8-9,11-12H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 332.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 71510824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).