ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate

C17H21Cl2NO3S — CID 1304695

IUPACethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H21Cl2NO3S/c1-2-23-17(22)12-6-8-20(9-7-12)16(21)11-24-10-13-14(18)4-3-5-15(13)19/h3-5,12H,2,6-11H2,1H3
InChIKeyRQKDPTUZPYLEIU-UHFFFAOYSA-N
MW390.33 g/mol
LogP4.03
Rot. Bonds6

About ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 1304695) has the molecular formula C17H21Cl2NO3S and a molecular weight of 390.33 g/mol. Its IUPAC name is ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID1304695
Molecular FormulaC17H21Cl2NO3S
Molecular Weight390.33 g/mol
Exact Mass389.06
IUPAC Nameethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H21Cl2NO3S/c1-2-23-17(22)12-6-8-20(9-7-12)16(21)11-24-10-13-14(18)4-3-5-15(13)19/h3-5,12H,2,6-11H2,1H3
InChIKeyRQKDPTUZPYLEIU-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate 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 ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate (CID 1304695) is ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSCc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is RQKDPTUZPYLEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3S/c1-2-23-17(22)12-6-8-20(9-7-12)16(21)11-24-10-13-14(18)4-3-5-15(13)19/h3-5,12H,2,6-11H2,1H3.
What are the key properties of ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 390.33 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 1304695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).