ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate

C15H20N3O5S2+ — CID 22302165

IUPACethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate
SMILESCCOC(=O)[N+]1(NS(=O)(=O)c2ccc(-c3ccno3)s2)CCCCC1
InChIInChI=1S/C15H20N3O5S2/c1-2-22-15(19)18(10-4-3-5-11-18)17-25(20,21)14-7-6-13(24-14)12-8-9-16-23-12/h6-9,17H,2-5,10-11H2,1H3/q+1
InChIKeySJYILHLIQLYQRL-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.75
Rot. Bonds5

About ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate

ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate (PubChem CID 22302165) has the molecular formula C15H20N3O5S2+ and a molecular weight of 386.48 g/mol. Its IUPAC name is ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate
PubChem CID22302165
Molecular FormulaC15H20N3O5S2+
Molecular Weight386.48 g/mol
Exact Mass386.08
IUPAC Nameethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate
SMILESCCOC(=O)[N+]1(NS(=O)(=O)c2ccc(-c3ccno3)s2)CCCCC1
InChIInChI=1S/C15H20N3O5S2/c1-2-22-15(19)18(10-4-3-5-11-18)17-25(20,21)14-7-6-13(24-14)12-8-9-16-23-12/h6-9,17H,2-5,10-11H2,1H3/q+1
InChIKeySJYILHLIQLYQRL-UHFFFAOYSA-N
XLogP2.75
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate?
The IUPAC name of ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate (CID 22302165) is ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate?
The canonical SMILES for ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate is CCOC(=O)[N+]1(NS(=O)(=O)c2ccc(-c3ccno3)s2)CCCCC1.
What is the InChIKey of ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate?
The InChIKey is SJYILHLIQLYQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O5S2/c1-2-22-15(19)18(10-4-3-5-11-18)17-25(20,21)14-7-6-13(24-14)12-8-9-16-23-12/h6-9,17H,2-5,10-11H2,1H3/q+1.
What are the key properties of ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate?
ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate has a molecular weight of 386.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 22302165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).