ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate

C20H25N3O5S — CID 53072014

IUPACethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN=C3N3CCCCC3)cc2c1C
InChIInChI=1S/C20H25N3O5S/c1-3-27-19(24)18-14(2)16-13-15(7-8-17(16)28-18)29(25,26)23-12-9-21-20(23)22-10-5-4-6-11-22/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyNTADTMAFPXFSTN-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.76
Rot. Bonds4

About ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate (PubChem CID 53072014) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate
PubChem CID53072014
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nameethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN=C3N3CCCCC3)cc2c1C
InChIInChI=1S/C20H25N3O5S/c1-3-27-19(24)18-14(2)16-13-15(7-8-17(16)28-18)29(25,26)23-12-9-21-20(23)22-10-5-4-6-11-22/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyNTADTMAFPXFSTN-UHFFFAOYSA-N
XLogP2.76
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate
CID 22421342
ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 120874822
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875485
ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 51856474
ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92502954
ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92877908
ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
CID 20895707
ethyl 7-methyl-2-piperidin-1-ylfuro[3,2-f][1,3]benzothiazole-6-carboxylate
CID 6624859
ethyl 5-[[1-(aminomethyl)cyclopentyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 120875134
ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 11957282
ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 120876450

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate (CID 53072014) is ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN=C3N3CCCCC3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate?
The InChIKey is NTADTMAFPXFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-27-19(24)18-14(2)16-13-15(7-8-17(16)28-18)29(25,26)23-12-9-21-20(23)22-10-5-4-6-11-22/h7-8,13H,3-6,9-12H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 53072014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).