ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate

C18H26N2O5S2 — CID 3245147

IUPACethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIInChI=1S/C18H26N2O5S2/c1-2-25-18(22)15-5-3-9-19(13-15)17(21)14-7-10-20(11-8-14)27(23,24)16-6-4-12-26-16/h4,6,12,14-15H,2-3,5,7-11,13H2,1H3
InChIKeyIFENYHSWNTZVFZ-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.95
Rot. Bonds5

About ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate

ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate (PubChem CID 3245147) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate
PubChem CID3245147
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Nameethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIInChI=1S/C18H26N2O5S2/c1-2-25-18(22)15-5-3-9-19(13-15)17(21)14-7-10-20(11-8-14)27(23,24)16-6-4-12-26-16/h4,6,12,14-15H,2-3,5,7-11,13H2,1H3
InChIKeyIFENYHSWNTZVFZ-UHFFFAOYSA-N
XLogP1.95
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate (CID 3245147) is ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1.
What is the InChIKey of ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is IFENYHSWNTZVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-2-25-18(22)15-5-3-9-19(13-15)17(21)14-7-10-20(11-8-14)27(23,24)16-6-4-12-26-16/h4,6,12,14-15H,2-3,5,7-11,13H2,1H3.
What are the key properties of ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate?
ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 3245147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).