1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

C21H23Cl2NO2S — CID 23048959

IUPAC1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1/C(=C\CCN1CCCC(C(=O)O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2NO2S/c1-14-8-11-27-20(14)18(17-7-6-16(22)12-19(17)23)5-3-10-24-9-2-4-15(13-24)21(25)26/h5-8,11-12,15H,2-4,9-10,13H2,1H3,(H,25,26)/b18-5-
InChIKeyQPXDMNIRUVEZAM-DVZOWYKESA-N
MW424.39 g/mol
LogP5.98
Rot. Bonds6

About 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 23048959) has the molecular formula C21H23Cl2NO2S and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID23048959
Molecular FormulaC21H23Cl2NO2S
Molecular Weight424.39 g/mol
Exact Mass423.08
IUPAC Name1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1/C(=C\CCN1CCCC(C(=O)O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2NO2S/c1-14-8-11-27-20(14)18(17-7-6-16(22)12-19(17)23)5-3-10-24-9-2-4-15(13-24)21(25)26/h5-8,11-12,15H,2-4,9-10,13H2,1H3,(H,25,26)/b18-5-
InChIKeyQPXDMNIRUVEZAM-DVZOWYKESA-N
XLogP5.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-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-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (CID 23048959) is 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is Cc1ccsc1/C(=C\CCN1CCCC(C(=O)O)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is QPXDMNIRUVEZAM-DVZOWYKESA-N. The full InChI is InChI=1S/C21H23Cl2NO2S/c1-14-8-11-27-20(14)18(17-7-6-16(22)12-19(17)23)5-3-10-24-9-2-4-15(13-24)21(25)26/h5-8,11-12,15H,2-4,9-10,13H2,1H3,(H,25,26)/b18-5-.
What are the key properties of 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 424.39 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23048959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).