1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid

C18H19NO4S — CID 122135504

IUPAC1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(OCc3cccs3)c2)CC1
InChIInChI=1S/C18H19NO4S/c20-17(19-8-6-13(7-9-19)18(21)22)14-3-1-4-15(11-14)23-12-16-5-2-10-24-16/h1-5,10-11,13H,6-9,12H2,(H,21,22)
InChIKeyIVGHGRANPYEGGO-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.26
Rot. Bonds5

About 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid

1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid (PubChem CID 122135504) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
PubChem CID122135504
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(OCc3cccs3)c2)CC1
InChIInChI=1S/C18H19NO4S/c20-17(19-8-6-13(7-9-19)18(21)22)14-3-1-4-15(11-14)23-12-16-5-2-10-24-16/h1-5,10-11,13H,6-9,12H2,(H,21,22)
InChIKeyIVGHGRANPYEGGO-UHFFFAOYSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124703583
N-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46443461
(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953537
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(thiophen-2-ylmethoxy)phenyl]methanone
CID 39896443
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349727
1-[(3R)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 92900742
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(thiophen-2-ylmethoxy)phenyl]methanone
CID 39945412
2-[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 29105768
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354635
N-(4-aminocyclohexyl)-3-(thiophen-2-ylmethoxy)benzamide;hydrochloride
CID 119478873
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401

Frequently Asked Questions

What is the IUPAC name of 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid (CID 122135504) is 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cccc(OCc3cccs3)c2)CC1.
What is the InChIKey of 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is IVGHGRANPYEGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-17(19-8-6-13(7-9-19)18(21)22)14-3-1-4-15(11-14)23-12-16-5-2-10-24-16/h1-5,10-11,13H,6-9,12H2,(H,21,22).
What are the key properties of 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid?
1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122135504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).