ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

C21H25N3O7S2 — CID 55668655

IUPACethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SCC(N)=O)CC2)o1
InChIInChI=1S/C21H25N3O7S2/c1-2-30-21(27)16-7-8-19(31-16)33(28,29)24-11-9-14(10-12-24)20(26)23-15-5-3-4-6-17(15)32-13-18(22)25/h3-8,14H,2,9-13H2,1H3,(H2,22,25)(H,23,26)
InChIKeyZYTKYCIYXOUSQD-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.07
Rot. Bonds9

About ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55668655) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55668655
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC Nameethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SCC(N)=O)CC2)o1
InChIInChI=1S/C21H25N3O7S2/c1-2-30-21(27)16-7-8-19(31-16)33(28,29)24-11-9-14(10-12-24)20(26)23-15-5-3-4-6-17(15)32-13-18(22)25/h3-8,14H,2,9-13H2,1H3,(H2,22,25)(H,23,26)
InChIKeyZYTKYCIYXOUSQD-UHFFFAOYSA-N
XLogP2.07
TPSA149.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55667340
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55672503
ethyl 5-[4-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47045209
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55633494
ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671086
ethyl 5-[4-[(5-bromo-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55756486
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
ethyl 5-[4-[(6-piperidin-1-yl-3-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55651934
ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55992721
ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47029743
ethyl 5-[4-[(1-methoxycarbonyl-4-methylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55808924

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 55668655) is ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SCC(N)=O)CC2)o1.
What is the InChIKey of ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is ZYTKYCIYXOUSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-2-30-21(27)16-7-8-19(31-16)33(28,29)24-11-9-14(10-12-24)20(26)23-15-5-3-4-6-17(15)32-13-18(22)25/h3-8,14H,2,9-13H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55668655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).