1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C20H25NO5S — CID 3682736

IUPAC1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccsc2)N2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H25NO5S/c1-24-16-10-14(11-17(25-2)19(16)26-3)18(13-7-9-27-12-13)21-8-5-4-6-15(21)20(22)23/h7,9-12,15,18H,4-6,8H2,1-3H3,(H,22,23)
InChIKeyDMDYTUCGODBSNW-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.80
Rot. Bonds7

About 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3682736) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3682736
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccsc2)N2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H25NO5S/c1-24-16-10-14(11-17(25-2)19(16)26-3)18(13-7-9-27-12-13)21-8-5-4-6-15(21)20(22)23/h7,9-12,15,18H,4-6,8H2,1-3H3,(H,22,23)
InChIKeyDMDYTUCGODBSNW-UHFFFAOYSA-N
XLogP3.80
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]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-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689
1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 3894359
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3996456
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(3-bromophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3911548
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4033647
1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3309289
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635

Frequently Asked Questions

What is the IUPAC name of 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3682736) is 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(C(c2ccsc2)N2CCCCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is DMDYTUCGODBSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-24-16-10-14(11-17(25-2)19(16)26-3)18(13-7-9-27-12-13)21-8-5-4-6-15(21)20(22)23/h7,9-12,15,18H,4-6,8H2,1-3H3,(H,22,23).
What are the key properties of 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3682736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).