1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

C18H21NO3S — CID 3894359

IUPAC1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccsc2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C18H21NO3S/c1-22-15-7-5-13(6-8-15)17(14-9-11-23-12-14)19-10-3-2-4-16(19)18(20)21/h5-9,11-12,16-17H,2-4,10H2,1H3,(H,20,21)
InChIKeyVZNXKAZELVKNDL-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.79
Rot. Bonds5

About 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3894359) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3894359
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccsc2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C18H21NO3S/c1-22-15-7-5-13(6-8-15)17(14-9-11-23-12-14)19-10-3-2-4-16(19)18(20)21/h5-9,11-12,16-17H,2-4,10H2,1H3,(H,20,21)
InChIKeyVZNXKAZELVKNDL-UHFFFAOYSA-N
XLogP3.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-methoxyphenyl)-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

Related Compounds

1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261
1-[(4-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3946231
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219187
1-[furan-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4203108
1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
CID 4527685
1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4033647
1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3894473
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (CID 3894359) is 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is COc1ccc(C(c2ccsc2)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is VZNXKAZELVKNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-22-15-7-5-13(6-8-15)17(14-9-11-23-12-14)19-10-3-2-4-16(19)18(20)21/h5-9,11-12,16-17H,2-4,10H2,1H3,(H,20,21).
What are the key properties of 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3894359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).