5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid

C18H17FN2O4S — CID 119182744

IUPAC5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)s1
InChIInChI=1S/C18H17FN2O4S/c19-13-4-2-1-3-12(13)11-16(22)20-7-9-21(10-8-20)17(23)14-5-6-15(26-14)18(24)25/h1-6H,7-11H2,(H,24,25)
InChIKeyYKVRZNFANVEWLP-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.11
Rot. Bonds4

About 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid

5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 119182744) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID119182744
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)s1
InChIInChI=1S/C18H17FN2O4S/c19-13-4-2-1-3-12(13)11-16(22)20-7-9-21(10-8-20)17(23)14-5-6-15(26-14)18(24)25/h1-6H,7-11H2,(H,24,25)
InChIKeyYKVRZNFANVEWLP-UHFFFAOYSA-N
XLogP2.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[2-(4-Fluorophenyl)acetyl]piperazino]sulfonyl-3-methyl-thiophene-2,4-dicarboxylic acid
CID 16327469
3-Methyl-5-[4-[2-(methylthio)benzoyl]piperazino]sulfonyl-thiophene-2,4-dicarboxylic acid
CID 16330305
5-[4-(4-Ethylbenzoyl)piperazin-1-yl]sulfonyl-3-methylthiophene-2,4-dicarboxylic acid
CID 16330111
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
2-[4-(2,6-Difluorobenzoyl)piperazin-1-yl]-1-(thiophen-2-yl)ethan-1-ol
CID 71782980
5-(4-Fluorobenzoyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid
CID 82369275

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid (CID 119182744) is 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)s1.
What is the InChIKey of 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is YKVRZNFANVEWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c19-13-4-2-1-3-12(13)11-16(22)20-7-9-21(10-8-20)17(23)14-5-6-15(26-14)18(24)25/h1-6H,7-11H2,(H,24,25).
What are the key properties of 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid?
5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119182744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).