1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

C18H23ClFN3OS — CID 120703642

IUPAC1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1.Cl
InChIInChI=1S/C18H22FN3OS.ClH/c1-20-12-18(23)22-9-7-21(8-10-22)13-16-5-6-17(24-16)14-3-2-4-15(19)11-14;/h2-6,11,20H,7-10,12-13H2,1H3;1H
InChIKeySSWWWUMFTCNOAY-UHFFFAOYSA-N
MW383.92 g/mol
LogP2.84
Rot. Bonds5

About 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 120703642) has the molecular formula C18H23ClFN3OS and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID120703642
Molecular FormulaC18H23ClFN3OS
Molecular Weight383.92 g/mol
Exact Mass383.12
IUPAC Name1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1.Cl
InChIInChI=1S/C18H22FN3OS.ClH/c1-20-12-18(23)22-9-7-21(8-10-22)13-16-5-6-17(24-16)14-3-2-4-15(19)11-14;/h2-6,11,20H,7-10,12-13H2,1H3;1H
InChIKeySSWWWUMFTCNOAY-UHFFFAOYSA-N
XLogP2.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703611
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 37399738
(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone
CID 55872742
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 37399706
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 37399745
N-[4-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 37399748
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 37399862
6-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37399724
4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide
CID 112838018
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119710242

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (CID 120703642) is 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1.Cl.
What is the InChIKey of 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is SSWWWUMFTCNOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS.ClH/c1-20-12-18(23)22-9-7-21(8-10-22)13-16-5-6-17(24-16)14-3-2-4-15(19)11-14;/h2-6,11,20H,7-10,12-13H2,1H3;1H.
What are the key properties of 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 120703642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).