3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid

C18H17FN2O4S — CID 120549552

IUPAC3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)cc3F)CC2)s1
InChIInChI=1S/C18H17FN2O4S/c1-11-2-5-15(26-11)17(23)21-8-6-20(7-9-21)16(22)13-4-3-12(18(24)25)10-14(13)19/h2-5,10H,6-9H2,1H3,(H,24,25)
InChIKeyKJYHPOIWKZNSRR-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.49
Rot. Bonds3

About 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid

3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 120549552) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid
PubChem CID120549552
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)cc3F)CC2)s1
InChIInChI=1S/C18H17FN2O4S/c1-11-2-5-15(26-11)17(23)21-8-6-20(7-9-21)16(22)13-4-3-12(18(24)25)10-14(13)19/h2-5,10H,6-9H2,1H3,(H,24,25)
InChIKeyKJYHPOIWKZNSRR-UHFFFAOYSA-N
XLogP2.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-[[6-acetyl-2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 156067190
4-((4-((((1R,2R)-2-(4-((4,4-difluoro-cyclohexyl)-carbamoyl)-2-thienyl)cyclo-propyl)amino)methyl) piperidin-1-yl)methyl)benzoic acid
CID 118432852
4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 131709619
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
4-{[5-(Ethylcarbamoyl)-2-methylthiophene-3-sulfonamido]methyl}benzoic acid
CID 6503001
4-[2-[(3-Methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 43233742
N-(sec-butyl)-4-(hydroxymethyl)-N-(3-thienylmethyl)benzamide
CID 46992120
Methyl 4-((thiophen-3-ylmethyl)(2,2,2-trifluoroethyl)carbamoyl)benzoate
CID 49717084
[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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid (CID 120549552) is 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid is Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)cc3F)CC2)s1.
What is the InChIKey of 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is KJYHPOIWKZNSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-11-2-5-15(26-11)17(23)21-8-6-20(7-9-21)16(22)13-4-3-12(18(24)25)10-14(13)19/h2-5,10H,6-9H2,1H3,(H,24,25).
What are the key properties of 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid?
3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 376.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 120549552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).