5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C17H17FN2O3S — CID 118142595

IUPAC5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C17H17FN2O3S/c18-14-4-2-1-3-13(14)16(21)20-9-7-19(8-10-20)11-12-5-6-15(24-12)17(22)23/h1-6H,7-11H2,(H,22,23)
InChIKeyYMEBNSWDKAWTKM-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.54
Rot. Bonds4

About 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 118142595) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID118142595
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C17H17FN2O3S/c18-14-4-2-1-3-13(14)16(21)20-9-7-19(8-10-20)11-12-5-6-15(24-12)17(22)23/h1-6H,7-11H2,(H,22,23)
InChIKeyYMEBNSWDKAWTKM-UHFFFAOYSA-N
XLogP2.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
3-Methyl-5-[4-[2-(methylthio)benzoyl]piperazino]sulfonyl-thiophene-2,4-dicarboxylic acid
CID 16330305
5-acetyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-thiophenecarboxamide
CID 24791102
[4-(4-Ethyl-5-methyl-thiophene-2-carbonyl)piperazin-1-yl]-phenyl-methanone
CID 7809250
N-benzyl-N-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)thiophene-2-carboxamide
CID 25023803
Piperazine, 1-(2-((2-(hydroxymethyl)phenyl)thio)benzoyl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 24842188
(5-Ethylthiophen-2-yl)[4-(4-fluorobenzyl)piperazin-1-yl]methanone
CID 17249671
5-[[(4-Fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 20890237
[3-[Benzyl(methyl)amino]piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 24793283
[5-(Methoxymethyl)thiophen-2-yl]-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 45174885
[4-[2-(3-Fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 56815066
[4-[2-(4-Fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 56816674

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 118142595) is 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1.
What is the InChIKey of 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is YMEBNSWDKAWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-14-4-2-1-3-13(14)16(21)20-9-7-19(8-10-20)11-12-5-6-15(24-12)17(22)23/h1-6H,7-11H2,(H,22,23).
What are the key properties of 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118142595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).