ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate

C17H29N3O4S — CID 3861830

IUPACethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=S)N1CCC(N2C(=O)OCC2CC)CC1
InChIInChI=1S/C17H29N3O4S/c1-3-13-12-24-17(22)20(13)14-7-10-19(11-8-14)16(25)18-9-5-6-15(21)23-4-2/h13-14H,3-12H2,1-2H3,(H,18,25)
InChIKeySURSLABCTZMEQG-UHFFFAOYSA-N
MW371.50 g/mol
LogP1.90
Rot. Bonds7

About ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate

ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate (PubChem CID 3861830) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate
PubChem CID3861830
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Nameethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=S)N1CCC(N2C(=O)OCC2CC)CC1
InChIInChI=1S/C17H29N3O4S/c1-3-13-12-24-17(22)20(13)14-7-10-19(11-8-14)16(25)18-9-5-6-15(21)23-4-2/h13-14H,3-12H2,1-2H3,(H,18,25)
InChIKeySURSLABCTZMEQG-UHFFFAOYSA-N
XLogP1.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate (CID 3861830) is ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate is CCOC(=O)CCCNC(=S)N1CCC(N2C(=O)OCC2CC)CC1.
What is the InChIKey of ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate?
The InChIKey is SURSLABCTZMEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-3-13-12-24-17(22)20(13)14-7-10-19(11-8-14)16(25)18-9-5-6-15(21)23-4-2/h13-14H,3-12H2,1-2H3,(H,18,25).
What are the key properties of ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate?
ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate has a molecular weight of 371.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate is sourced from PubChem (CID 3861830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).