1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone

C17H21N3OS — CID 170861162

IUPAC1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(-c3ccccc3N)s2)CC1
InChIInChI=1S/C17H21N3OS/c1-19-8-10-20(11-9-19)12-15(21)17-7-6-16(22-17)13-4-2-3-5-14(13)18/h2-7H,8-12,18H2,1H3
InChIKeyQWEJAHMAECKPSQ-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.43
Rot. Bonds4

About 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170861162) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170861162
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(-c3ccccc3N)s2)CC1
InChIInChI=1S/C17H21N3OS/c1-19-8-10-20(11-9-19)12-15(21)17-7-6-16(22-17)13-4-2-3-5-14(13)18/h2-7H,8-12,18H2,1H3
InChIKeyQWEJAHMAECKPSQ-UHFFFAOYSA-N
XLogP2.43
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-methoxyphenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861149
1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 43228349
1-(5-phenylthiophen-2-yl)-2-piperidin-1-ylethanone
CID 90861887
2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861812
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-dibenzothiophen-2-yl-2-(4-methylpiperazin-1-yl)ethanone
CID 170861445
2-(4-methylpiperazin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 43226564
5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid
CID 68613630
2-(4-acetylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 43227756
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
1-[5-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861844

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 170861162) is 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2ccc(-c3ccccc3N)s2)CC1.
What is the InChIKey of 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QWEJAHMAECKPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-19-8-10-20(11-9-19)12-15(21)17-7-6-16(22-17)13-4-2-3-5-14(13)18/h2-7H,8-12,18H2,1H3.
What are the key properties of 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 315.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170861162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).