1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid

C17H16Cl3NO2S — CID 4658011

IUPAC1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)s2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H16Cl3NO2S/c18-11-1-2-12(13(19)9-11)16(14-3-4-15(20)24-14)21-7-5-10(6-8-21)17(22)23/h1-4,9-10,16H,5-8H2,(H,22,23)
InChIKeyWSICDOPERAGLKU-UHFFFAOYSA-N
MW404.75 g/mol
LogP5.59
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid

1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4658011) has the molecular formula C17H16Cl3NO2S and a molecular weight of 404.75 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4658011
Molecular FormulaC17H16Cl3NO2S
Molecular Weight404.75 g/mol
Exact Mass403.00
IUPAC Name1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)s2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H16Cl3NO2S/c18-11-1-2-12(13(19)9-11)16(14-3-4-15(20)24-14)21-7-5-10(6-8-21)17(22)23/h1-4,9-10,16H,5-8H2,(H,22,23)
InChIKeyWSICDOPERAGLKU-UHFFFAOYSA-N
XLogP5.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.75
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-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-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4003761
1-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3280135
1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
CID 3945055
1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4008123
1-[(5-chlorothiophen-2-yl)-(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3455065
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5003314
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4043746
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114
1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3913755

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid (CID 4658011) is 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(Cl)s2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WSICDOPERAGLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO2S/c18-11-1-2-12(13(19)9-11)16(14-3-4-15(20)24-14)21-7-5-10(6-8-21)17(22)23/h1-4,9-10,16H,5-8H2,(H,22,23).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 404.75 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4658011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).