ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate

C25H27ClN2O4S — CID 46740242

IUPACethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2ccccc2Cl)c2cc(C)sc2NC(=O)c2ccco2)CC1
InChIInChI=1S/C25H27ClN2O4S/c1-3-31-25(30)17-10-12-28(13-11-17)22(18-7-4-5-8-20(18)26)19-15-16(2)33-24(19)27-23(29)21-9-6-14-32-21/h4-9,14-15,17,22H,3,10-13H2,1-2H3,(H,27,29)
InChIKeyPSJYWIDPTAGAIT-UHFFFAOYSA-N
MW487.02 g/mol
LogP5.92
Rot. Bonds7

About ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate

ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 46740242) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate
PubChem CID46740242
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Nameethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2ccccc2Cl)c2cc(C)sc2NC(=O)c2ccco2)CC1
InChIInChI=1S/C25H27ClN2O4S/c1-3-31-25(30)17-10-12-28(13-11-17)22(18-7-4-5-8-20(18)26)19-15-16(2)33-24(19)27-23(29)21-9-6-14-32-21/h4-9,14-15,17,22H,3,10-13H2,1-2H3,(H,27,29)
InChIKeyPSJYWIDPTAGAIT-UHFFFAOYSA-N
XLogP5.92
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]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

Related Compounds

ethyl 1-[(R)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]-thiophen-2-ylmethyl]piperidine-4-carboxylate
CID 93479341
N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93478845
ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 93479347
ethyl 1-[(S)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 93479348
N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 46740268
N-[5-ethyl-3-[(S)-(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479250
N-[3-[(2-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 46740273
N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93478843
N-[3-[(S)-(4-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93479194
N-[5-methyl-3-[(S)-(4-methylpiperidin-1-yl)-pyridin-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 93479211
N-[5-methyl-3-[(R)-(4-methylphenyl)-piperidin-1-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 93478860
N-[3-[(S)-(2,4-dichlorophenyl)-morpholin-4-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93480637

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate (CID 46740242) is ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2ccccc2Cl)c2cc(C)sc2NC(=O)c2ccco2)CC1.
What is the InChIKey of ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is PSJYWIDPTAGAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-3-31-25(30)17-10-12-28(13-11-17)22(18-7-4-5-8-20(18)26)19-15-16(2)33-24(19)27-23(29)21-9-6-14-32-21/h4-9,14-15,17,22H,3,10-13H2,1-2H3,(H,27,29).
What are the key properties of ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 487.02 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 46740242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).