1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

C23H23NO3S — CID 3369030

IUPAC1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23NO3S/c25-23(26)21-11-4-5-13-24(21)22(18-12-14-28-16-18)17-7-6-10-20(15-17)27-19-8-2-1-3-9-19/h1-3,6-10,12,14-16,21-22H,4-5,11,13H2,(H,25,26)
InChIKeyFQUMQNUKXLOWCF-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.57
Rot. Bonds6

About 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3369030) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3369030
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23NO3S/c25-23(26)21-11-4-5-13-24(21)22(18-12-14-28-16-18)17-7-6-10-20(15-17)27-19-8-2-1-3-9-19/h1-3,6-10,12,14-16,21-22H,4-5,11,13H2,(H,25,26)
InChIKeyFQUMQNUKXLOWCF-UHFFFAOYSA-N
XLogP5.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (CID 3369030) is 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccsc1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is FQUMQNUKXLOWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c25-23(26)21-11-4-5-13-24(21)22(18-12-14-28-16-18)17-7-6-10-20(15-17)27-19-8-2-1-3-9-19/h1-3,6-10,12,14-16,21-22H,4-5,11,13H2,(H,25,26).
What are the key properties of 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3369030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).