4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid

C17H19NO2S — CID 58256876

IUPAC4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CN3CCCCC3)s2)cc1
InChIInChI=1S/C17H19NO2S/c19-17(20)14-6-4-13(5-7-14)16-9-8-15(21-16)12-18-10-2-1-3-11-18/h4-9H,1-3,10-12H2,(H,19,20)
InChIKeyRUDWQYUJJINAIS-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.10
Rot. Bonds4

About 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid

4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid (PubChem CID 58256876) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
PubChem CID58256876
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CN3CCCCC3)s2)cc1
InChIInChI=1S/C17H19NO2S/c19-17(20)14-6-4-13(5-7-14)16-9-8-15(21-16)12-18-10-2-1-3-11-18/h4-9H,1-3,10-12H2,(H,19,20)
InChIKeyRUDWQYUJJINAIS-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid
CID 119134593
4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 53472843
1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036365
[5-(piperidin-1-ylmethyl)thiophen-2-yl]methanol
CID 14026222
N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 18699995
1-[[5-(3,4-dichlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036275
2-[methyl-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042939
N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride
CID 18700007
1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040447
1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane
CID 18700032
[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate
CID 54480882
2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanamide
CID 42948770

Frequently Asked Questions

What is the IUPAC name of 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid (CID 58256876) is 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(CN3CCCCC3)s2)cc1.
What is the InChIKey of 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid?
The InChIKey is RUDWQYUJJINAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(20)14-6-4-13(5-7-14)16-9-8-15(21-16)12-18-10-2-1-3-11-18/h4-9H,1-3,10-12H2,(H,19,20).
What are the key properties of 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid?
4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 58256876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).