4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid

C18H20N2O3S — CID 72899575

IUPAC4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)NCc3cccs3)C2)cc1
InChIInChI=1S/C18H20N2O3S/c21-17(22)14-7-5-13(6-8-14)15-3-1-9-20(12-15)18(23)19-11-16-4-2-10-24-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,19,23)(H,21,22)
InChIKeyNGSCENYEJRXABB-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.54
Rot. Bonds4

About 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid

4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid (PubChem CID 72899575) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
PubChem CID72899575
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)NCc3cccs3)C2)cc1
InChIInChI=1S/C18H20N2O3S/c21-17(22)14-7-5-13(6-8-14)15-3-1-9-20(12-15)18(23)19-11-16-4-2-10-24-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,19,23)(H,21,22)
InChIKeyNGSCENYEJRXABB-UHFFFAOYSA-N
XLogP3.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
CID 99876754
3-(hydroxymethyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 134056824
4-[(3R)-1-(furan-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
CID 97203993
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 94172075
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
3-pyrazin-2-yloxy-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 91627924
N-(thiophen-2-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165125
4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
CID 97193946
[(3R)-3-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 740549
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
(2R)-2-(benzenesulfonylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 97415022

Frequently Asked Questions

What is the IUPAC name of 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid (CID 72899575) is 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCCN(C(=O)NCc3cccs3)C2)cc1.
What is the InChIKey of 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid?
The InChIKey is NGSCENYEJRXABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(22)14-7-5-13(6-8-14)15-3-1-9-20(12-15)18(23)19-11-16-4-2-10-24-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,19,23)(H,21,22).
What are the key properties of 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid?
4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid has a molecular weight of 344.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72899575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).