ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate

C18H22N4O8S2 — CID 55671086

IUPACethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3snnc3C(=O)OCC)CC2)o1
InChIInChI=1S/C18H22N4O8S2/c1-3-28-17(24)12-5-6-13(30-12)32(26,27)22-9-7-11(8-10-22)15(23)19-16-14(20-21-31-16)18(25)29-4-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23)
InChIKeyYVAQQEORFHUCKO-UHFFFAOYSA-N
MW486.53 g/mol
LogP1.52
Rot. Bonds8

About ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate (PubChem CID 55671086) has the molecular formula C18H22N4O8S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
PubChem CID55671086
Molecular FormulaC18H22N4O8S2
Molecular Weight486.53 g/mol
Exact Mass486.09
IUPAC Nameethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3snnc3C(=O)OCC)CC2)o1
InChIInChI=1S/C18H22N4O8S2/c1-3-28-17(24)12-5-6-13(30-12)32(26,27)22-9-7-11(8-10-22)15(23)19-16-14(20-21-31-16)18(25)29-4-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23)
InChIKeyYVAQQEORFHUCKO-UHFFFAOYSA-N
XLogP1.52
TPSA158.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671079
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-[(5-bromo-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55756486
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55672503
ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55642478
ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55667340
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55668655
ethyl 5-[4-[(6-piperidin-1-yl-3-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55651934
ethyl 5-[4-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47045209
ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47029743
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
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-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate (CID 55671086) is ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3snnc3C(=O)OCC)CC2)o1.
What is the InChIKey of ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate?
The InChIKey is YVAQQEORFHUCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8S2/c1-3-28-17(24)12-5-6-13(30-12)32(26,27)22-9-7-11(8-10-22)15(23)19-16-14(20-21-31-16)18(25)29-4-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23).
What are the key properties of ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55671086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).